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Traditional medicine in tropical areas often includes the use of Swietenia mahagoni to treat a wide range of conditions. However, preclinical testing is crucial to ensure their safety profile and address any remaining concerns about their efficacy. The zebrafish model of open field test shows that decreased dopamine and cholinergic transmission causes impaired locomotion and diminished exploratory behavior. In addition to the elevation of 5-HT and GABA reported in the mirror bite test findings, the extract may have suppressed dopamine expression. The mirror-bite test and the light-dark test both showed elevated levels of GABA expression. Findings from the predator avoidance test are very suggestive of a neurotransmitter-regulating action of the extract. [ABSTRACT FROM AUTHOR]

Using periodic DFT calculations, we have established the mechanism of the unusual cooperative adsorption of CO gas in an Fe-bistriazolate MOF observed previously. The binding of one CO molecule to FeII triggers structural alteration of the neighbouring Fe centres, reducing the steric energy penalty and aiding cooperative adsorption. This is similar to the entatic state concept proposed for metalloenzymes, and offers novel strategies for selective gas adsorption. [ABSTRACT FROM AUTHOR]

Introduction: Cytomegalovirus establishes life-long latency after primary infection in childhood. Cytomegalovirus reactivation has been well reported in immune-compromised patients; however, in the last few years it has been observed that cytomegalovirus reactivation also occurs in critically ill patients without exogenous immunosuppression, which increases length of intensive care unit stay and mortality rate. Case report: A 63-year-old Indian male, without any known comorbidity, developed severe coronavirus disease 2019 and was admitted to the intensive care unit. He received remdesivir, tocilizumab, steroids, anticoagulants, and empiric antibiotics over the next 3 weeks. However, his clinical condition did not improve much, and during the 9th week of illness his condition started deteriorating and routine bacterial cultures, fungal cultures, and cytomegalovirus real-time polymerase chain reaction on blood were negative. His clinical condition worsened rapidly, which led to the need for invasive mechanical ventilation. Tracheal aspirate bacterial and fungal culture showed no growth, but cytomegalovirus real-time polymerase chain reaction showed 21,86,000 copies/mL in tracheal aspirates. After 4 weeks of ganciclovir treatment, the patient improved clinically and was discharged. Currently he is doing well and able to do his routine activity without the need of oxygen. Conclusion: Timely management with ganciclovir is associated with favorable outcome in cytomegalovirus infection. Thus, it can be suggested that treatment should be initiated with ganciclovir if a patient with coronavirus disease 2019 has high cytomegalovirus load in tracheal aspirates, along with unexplained and prolonged clinical and/or radiological features. [ABSTRACT FROM AUTHOR]

The aim of study was to identify Single Nucleotide Polymorphisms (SNPs) in the exon regions of GnRH-I, GnRH-II/MRPS26 and GnRHR genes and to assess their association with egg production up to 64 weeks of age (EN64) in chicken. Blood samples were collected from 48 Anand Synthetic White Leghorn (ASWLH) and 48 Anand Bantamised White Leghorn (ABWLH) chicken. Custom panel was designed for these genes' exon regions and amplicon sequencing was performed on IlluminaMiseq platform. Total 41 SNPs (19 previously reported and 22 novel SNPs) were identified from 96 samples. Association analysis revealed that rs314996211 (p<0.05), rs313100310 (p<0.01), g.17308550T>C (p<0.01) of GnRHR were significantly associated with EN64. Conclusively, rs314996211, rs313100310, g.17308550T>C of GnRHR can be implemented as selection markers associated with EN64 in chicken. [ABSTRACT FROM AUTHOR]

A commuting tuple of operators (S 1 , ... , S n − 1 , P) , defined on a Hilbert space ℋ , for which the closed symmetrized polydisc Γ n = ∑ 1 ≤ i ≤ n z i , ∑ 1 ≤ i < j ≤ n z i z j , ... , ∏ i = 1 n z i : | z i | ≤ 1 , i = 1 , ... , n is a spectral set, is called a Γ n -contraction. A Γ n -contraction is said to be pure or C. 0 if P is C. 0 , that is, if P * n → 0 strongly as n → ∞. We show that for any Γ n -contraction (S 1 , ... , S n − 1 , P) , there is a unique operator tuple (A 1 , ... , A n − 1) that satisfies the operator identities S i − S n − i * P = D P A i D P , i = 1 , ... , n − 1. This unique tuple is called the fundamental operator tuple or ℱ O -tuple of (S 1 , ... , S n − 1 , P). With the help of the ℱ O -tuple, we construct an operator model for a C. 0 Γ n -contraction and show that there exist n − 1 operators C 1 , ... , C n − 1 such that each S i can be represented as S i = C i + P C n − i * . We find an explicit minimal dilation for a class of C. 0 Γ n -contractions whose ℱ O -tuples satisfy a certain condition. Also, we establish that the ℱ O -tuple of (S 1 * , ... , S n − 1 * , P *) together with the characteristic function of P constitutes a complete unitary invariant for the C. 0 Γ n -contractions. The entire program is an analog of the Sz.-Nagy–Foias theory for C. 0 contractions. [ABSTRACT FROM AUTHOR]

The soft function in non-abelian gauge theories exponentiate, and their logarithms can be organised in terms of the collections of Feynman diagrams called Cwebs. The colour factors that appear in the logarithm are controlled by the web mixing matrices. Direct construction of the diagonal blocks of Cwebs using the new concepts of Normal ordering, basis Cweb and Fused-Web was recently carried out in [1]. In this article we establish correspondence between the boomerang webs introduced in [2] and non-boomerang Cwebs. We use this correspondence together with Uniqueness theorem and Fused web formalism introduced in [1] to obtain the diagonal blocks of four general classes of Cwebs to all orders in perturbation theory which also cover all the four loop Boomerang Cwebs connecting four Wilson lines. We also fully construct the mixing matrix of a special Cweb to all orders in perturbation theory. [ABSTRACT FROM AUTHOR]

Consider a nonzero contraction T and a bounded operator X satisfying T X = q X T for a complex number q. There are some interesting results in the literature on q -commuting dilation and q -commutant lifting of such pair (T , X) when | q | = 1. Here we improve a few of them to the class of scalars q satisfying | q | ≤ 1 ‖ T ‖. [ABSTRACT FROM AUTHOR]

A commuting triple of Hilbert space operators (A , B , P) , for which the closed tetrablock 피 ¯ is a spectral set, is called a tetrablock-contraction or simply an 피 -contraction, where 피 = { (x 1 , x 2 , x 3) ∈ ℂ 3 : 1 - x 1 ⁢ z - x 2 ⁢ w + x 3 ⁢ z ⁢ w ≠ 0 ⁢ whenever ⁢ | z | ≤ 1 ⁢ and ⁢ | w | ≤ 1 } ⊂ ℂ 3 , is a polynomially convex domain which is naturally associated with the μ-synthesis problem. By applications of the theory of 피 -contractions, we obtain the following main results in this article: (i) It is well known that any number of doubly commuting isometries admit a Wold-type decomposition. Also, examples from the literature show that such decomposition does not hold in general for commuting isometries. We generalize this result to any number of doubly commuting contractions. Indeed, we present a canonical decomposition to any family of doubly commuting contractions 풰 = { T λ : λ ∈ Λ } acting on a Hilbert space ℋ and show that ℋ continues to decompose orthogonally into joint reducing subspaces of 풰 until all members of 풰 split together into unitaries and completely non-unitary (c.n.u.) contractions. Naturally, as a special case we achieve an analogous Wold decomposition for any number of doubly commuting isometries. (ii) Further, we show that a similar canonical decomposition is possible for any family of doubly commuting c.n.u. contractions, where all members jointly orthogonally decompose into pure isometries (i.e. unilateral shifts) and completely non-isometry (c.n.i.) contractions. (iii) We give an alternative proof to the canonical decomposition of an 피 -contraction and apply that to establish independently the following result due to Eschmeier: for any finitely many commuting contractions T 1 , ... , T n acting on a Hilbert space ℋ , the space ℋ admits an orthogonal decomposition ℋ = ℋ 1 ⊕ ℋ 2 , where ℋ 1 is the maximal common reducing subspace for T 1 , ... , T n such that T 1 | ℋ 1 , ... , T n | ℋ 1 are unitaries. [ABSTRACT FROM AUTHOR]

Toll-like receptor 7 (TLR7) is activated in response to the binding of single-stranded RNA. Its over-activation has been implicated in several autoimmune disorders, and thus, it is an established therapeutic target in such circumstances. TLR7 small-molecule antagonists are not yet available for therapeutic use. We conducted a ligand-based drug design of new TLR7 antagonists through a concerted effort encompassing 2D-QSAR, 3D-QSAR, and pharmacophore modelling of 54 reported TLR7 antagonists. The developed 2D-QSAR model depicted an excellent correlation coefficient (R2training: 0.86 and R2test: 0.78) between the experimental and estimated activities. The ligand-based drug design approach utilizing the 3D-QSAR model (R2training: 0.95 and R2test: 0.84) demonstrated a significant contribution of electrostatic potential and steric fields towards the TLR7 antagonism. This consolidated approach, along with a pharmacophore model with high correlation (Rtraining: 0.94 and Rtest: 0.92), was used to design quinazoline-core-based hTLR7 antagonists. Subsequently, the newly designed molecules were subjected to molecular docking onto the previously proposed binding model and a molecular dynamics study for a better understanding of their binding pattern. The toxicity profiles and drug-likeness characteristics of the designed compounds were evaluated with in silico ADMET predictions. This ligand-based study contributes towards a better understanding of lead optimization and the future development of potent TLR7 antagonists. [ABSTRACT FROM AUTHOR]

The correlators of Wilson-line operators in non-abelian gauge theories are known to exponentiate, and their logarithms can be organised in terms of the collections of Feynman diagrams called Cwebs. The colour factors that appear in the logarithm correspond to completely connected diagrams and are determined by the web mixing matrices. In this article we introduce several new concepts: (a) Normal ordering of the diagrams of a Cweb, (b) Fused-Webs (c) Basis and Family of Cwebs. We use these ideas together with a Uniqueness theorem that we prove to arrive at an understanding of the diagonal blocks, and several null matrices that appear in the mixing matrices. We demonstrate using our formalism that, once the basis Cwebs present upto order α s n are determined, the number of exponentiated colour factors for several classes of Cwebs starting at order α s n + 1 can be predicted. We further provide complete results for the mixing matrices, to all orders in perturbation theory, for two special classes of Cwebs using our framework. [ABSTRACT FROM AUTHOR]

The universe is believed to be originated from a quantum state. However, defining measurable quantities for the quantum properties in the present universe has gained interest recently. In this submission, we propose a quantum Poincare sphere as an observable quantity that can hint at the quantumness of primordial gravitational waves and large-scale magnetic fields. The Poincare sphere is defined in terms of quantum stokes operators associated with the polarization of those fields, which can be measured directly. We have further studied the effects of the initial non-BD vacuum on the power spectrum and squeezing parameter of the primordial gravitational waves and magnetic field. We have found that the initial non-BD vacuum increases the value of the squeezing parameter as expected at the end of inflation, which further enhances the possibility of measuring the quantumness of the fields under consideration. To support our results, we further explored the possible Bell violation test for a set of generalized pseudo spin operators defined in the polarization space of those fields. [ABSTRACT FROM AUTHOR]

[Display omitted] • The MoS 2 -MoSe 2 lateral heterostructure is semiconducting, whereas the MoS 2 -NbS 2 lateral heterostructure is metallic. • The 2D MoS 2 -MoSe 2 and MoS 2 -NbS 2 LHS can withstand massive volume change during the charging-discharging processes. • The MoS 2 -MoSe 2 and MoS 2 -NbS 2 lateral heterostructures give high Li/Na storage capacities of 518 mAh/g and 677 mAh/g, respectively. • MoS 2 -NbS 2 LHS is more advantageous over MoS 2 -MoSe 2 LHS for anodes of LIBs/SIBs. The requirement of an efficient energy storage device has become an exclusive requisite for technological and scientific innovations. In the present work, by using the 2D monolayer semiconductor-semiconductor and semiconductor-metal lateral interface structures as the model structure, we performed periodic DFT calculations to examine the possibility of 2D MoS 2 -MoSe 2 and MoS 2 -NbS 2 lateral heterostructures (LHS) as the electrodes of a battery. The MoS 2 -MoSe 2 lateral interface is a semiconductor, whereas the MoS 2 -NbS 2 lateral interface preserves metallic character. Besides, we found that Li/Na ion adsorption is more influential on the lateral heterostructure and is exothermic, with ultrafast diffusion, and is comparable to their monolayers. Meanwhile, the calculated open-circuit voltage is enormously low, like other widely investigated pristine 2D materials. The enhanced electrical conductivity, short diffusion distances, minutely low equilibrium voltage with good stability, large theoretical capacity and ultrahigh mechanical strength offered bare 2D TMDs lateral heterostructures as a potential candidate for LIBs/SIBs applications. This work broadens the possibility of applications based on 2D TMD-based semiconductor-semiconductor and semiconductor-metal lateral heterostructures. The lateral heterostructures can give an exciting new paradigm and offer exciting opportunities for potential applications in portable electronic devices. [ABSTRACT FROM AUTHOR]

More than 47,000 articles have been published in the area of Metal-Organic Framework since its seminal discovery in 1995, exemplifying the intense research carried out in this short span of time. Among other applications, gas adsorption and storage are perceived as central to the MOFs research, and more than 10,000 MOFs structures are reported to date to utilize them for various gas storage/separation applications. Molecular modeling, particularly based on density functional theory, played a key role in (i) understanding the nature of interactions between the gas and the MOFs geometry (ii) establishing various binding pockets and relative binding energies, and (iii) offering design clues to improve the gas uptake capacity of existing MOF architectures. In this review, we have looked at various MOFs that are studied thoroughly using DFT/periodic DFT (pDFT) methods for CO2, H2, O2, and CH4 gases to provide a birds-eye-view on how various exchange-correlation functionals perform in estimating the binding energy for various gases and how factors such as nature of the (i) metal ion, (ii) linkers, (iii) ligand, (iv) spin state and (v) spin-couplings play a role in this process with selected examples. While there is still room for improvement, the rewards offered by the molecular modelling of MOFs were already substantial that we advocate experimental and theoretical studies to go hand-in-hand to undercut the trial-and-error approach that is often perceived in the selection of MOFs and gas partners in this area. The importance of density functional theory-based molecular modeling studies in offering design clues to improve the gas adsorption and storage capacity of existing MOF architectures is discussed here. The use of DFT-based investigation in conjunction with experimental synthesis is an imperative tool in designing new-generation MOFs with enhanced uptake capacity. [ABSTRACT FROM AUTHOR]

The present study aimed to evaluate the effect of hydroalcoholic extract of Sechium edule (S.E.) fruits on lipid profile and electrocardiogram (ECG) parameters in high fat-diet (HFD) induced hyperlipidemic mice. In this study, grouping of animals was done as described below (n = 6), where group 1 is normal control, group 2 is HFD control, group 3 is HFD + atorvastatin (10 mg/kg), group 4 is HFD + S.E. extract (200 mg/kg), and group 5 is HFD + S.E. extract (400 mg/kg). The first 3 weeks animals were supplemented with HFD, and the last 3 weeks animals were supplemented with HFD along with atorvastatin (10 mg/kg) or S.E. extract (200 and 400 mg/kg). It was observed that mice of the HFD control group showed a significant rise in the total cholesterol, triglycerides, LDL-C, and VLDL-C levels and a notable decrease in HDL-C levels. In addition, a consequential increment in ECG parameters such as QT or QTc and RR interval and a noteworthy decline in the heart rate were observed in HFD control mice. Treatment with S.E. extract (200 and 400 mg/kg) showed a significant improvement in the lipid profile. Moreover, the extract also significantly normalized the prolonged QT or QTc and RR interval and the heart rate in HFD-challenged mice. Hence, we can conclude that S.E. extract encumbers the prolongation of QT or QTc and RR interval and increased the heart rate in HFD-challenged mice. [ABSTRACT FROM AUTHOR]

Resonances are metastable states with finite lifetime. They play important role in physics, chemistry and biology. The theoretical calculation of resonance state is a challenging problem. In this paper we have studied the shape resonance of Be, Mg, N2 and CO. We have used correlated independent particle approximation to the Fock space multi‐reference coupled cluster singles‐doubles with third‐order triples (CAP‐CIP‐FSMRCCSD(T)) method augmented by complex absorption potential. The resonance energy and decay widths are obtained by solving a non‐Hermitian eigen‐value problem within FSMRCC framework. The effects of the lowest order triples on the resonance energy and decay are studied. [ABSTRACT FROM AUTHOR]

A series of Mn(I) complexes Mn(L1)(CO)3Br, Mn(L2)(CO)3Br, Mn(L1)(CO)3(OAc) and Mn(L3)(CO)3Br [L1=2‐(5‐tert‐butyl‐1H‐pyrazol‐3‐yl)‐1,8‐naphthyridine, L2=2‐(5‐tert‐butyl‐1H‐pyrazol‐3‐yl)pyridine, L3=2‐(5‐tert‐butyl‐1‐methyl‐1H‐pyrazol‐3‐yl)‐1,8‐naphthyridine] were synthesized and fully characterized. The acid‐base equilibrium between the pyrazole and the pyrazolato forms of Mn(L1)(CO)3Br was studied by 1H NMR and UV‐vis spectra. These complexes are screened as catalysts for acceptorless dehydrogenative coupling (ADC) of primary alcohols and aromatic diamines for the synthesis of benzimidazole and quinoline derivatives with the release of H2 and H2O as byproducts. The protic complex Mn(L1)(CO)3Br shows the highest catalytic activity for the synthesis of 2‐substituted benzimidazole derivatives with broad substrate scope, whereas a related complex [Mn(L3)(CO)3Br], which is devoid of the proton responsive β‐NH unit, shows significantly reduced catalytic efficiency validating the crucial role of the β‐NH functionality for the alcohol dehydrogenation reactions. Control experiments, kinetic and deuterated studies, and density functional theory (DFT) calculations reveal a synchronous hydride‐proton transfer by the metal‐ligand construct in the alcohol dehydrogenation step. [ABSTRACT FROM AUTHOR]

SrF, being a laser-coolable molecule, can be an interesting system for spectroscopic tests of fundamental physics. We present an electronic structure study of this molecule within the four-component relativistic coupled-cluster singles and doubles (RCCSD) framework and employ the RCCSD-based methods to compute its molecular-frame dipole moment and core properties such as hyperfine structure coupling constant and molecular P, T-odd electronic structure parameters that are of great importance for the high-precision tests of fundamental physics. The impact of basis set size, Hamiltonian and nuclear model on the property calculation of SrF is also investigated. The computed results are in good agreement with the available experimental values. The present study shows that the SrF molecule could be useful for high-precision molecular experiments to explore physics beyond the Standard Model of elementary particles. [ABSTRACT FROM AUTHOR]

The coordinatively unsaturated chromium(II)‐based Cr3[(Cr4Cl)3(BTT)8]2 (Cr−BTT; BTT3−=1,3,5‐benzenetristetrazolate) metal–organic framework (MOF) has been shown to exhibit exceptional selectivity towards adsorption of O2 over N2/H2. Using periodic density functional theory (DFT) calculations, we attempted to decipher the origin of this puzzling selectivity. By computing and analyzing the magnetic exchange coupling, binding energies, the partial density of states (pDOS), and adsorption isotherms for the pristine and gas‐bound MOFs [(Cr4(X)4Cl)3(BTT)8]3− (X=O2, N2, and H2), we unequivocally established the role of spin states and spin coupling in controlling the gas selectivity. The computed geometries and gas adsorption isotherms are consistent with the earlier experiments. The binding of O2 to the MOF follows an electron‐transfer mechanism resulting in a CrIII superoxo species (O2.−) with a very strong antiferromagnetic coupling between the two centers, whereas N2/H2 are found to weakly interact with the metal center and hence only slightly perturb the associated coupling constants. Although the gas‐bound and unbound MOFs have an S=0 ground state (GS), the nature of spin the configurations and the associated magnetic exchanges are dramatically different. The binding energy and the number of oxygen molecules that can favorably bind to the Cr center were found to vary with respect to the spin state, with a significant energy margin (47.6 kJ mol−1). This study offers a hitherto unknown strategy of using spin state/spin couplings to control gas adsorption selectivity in MOFs. [ABSTRACT FROM AUTHOR]

The catalytic activity of a Ru complex 1, bearing a fused π‐conjugated imidazo[1,2–a][1,8]naphthyridine‐based mesoionic carbene (MIC) ligand, is examined for the oxidation of primary amines. Complex 1 affords nitrile or imine depending on the nature of the terminal oxidants and solvents used in the reactions. Primary amines are converted to nitriles using NaIO4 in EtOAc/H2O mixture, whereas imines are obtained under O2 balloon pressure in toluene. A variety of nitriles and imines are accessed with high yields and selectivity. A set of control experiments, reaction profiles, and kinetic studies are undertaken to disclose the mechanistic details for nitrile and imine formation. The catalytic reactions illustrate a subtle dependency on the choice of oxidants and solvents in the oxidation of primary amines. [ABSTRACT FROM AUTHOR]

In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least at third and up to the fourth order in perturbation. We discuss various partial fourth-order schemes, which are reliable and yet computationally more efficient than the full fourth-order triples scheme. The third-order scheme is called MRCCSD+T*(3). We present two approximate fourth-order schemes, MRCCSD+T*−a(4) and MRCCSD+T*(4). The results that are presented allow one to choose an appropriate fourth-order scheme, which is less expensive and right for the problem. All these schemes are based on the effective Hamiltonian scheme, and provide a direct calculation of the vertical electron affinities. We apply these schemes to a prototype Li2 molecule, using four different basis sets, as well as BeO and CH+. We have calculated the vertical electron affinities of Li2 at the geometry of the neutral Li2 molecule. We also present the vertical ionization potentials of the Li2 anion at the geometry of the anion ground state. We have also shown how to calculate adiabatic electron affinity, though in that case we lose the advantages of direct calculation. BeO has been examined in two basis sets. For CH+, four different basis sets have been used. We have presented the partial fourth-order schemes to the EA in all the basis sets. The results are analyzed to illustrate the importance of triples, as well as highlight computationally efficient partial fourth-order schemes. The choice of the basis set on the electron affinity calculation is also emphasized. Comparisons with available experimental and theoretical results are presented. The general fourth-order schemes, which are conceptually equivalent with the Fock-space multi-reference coupled-cluster singles, doubles, and triplets (MRCCSD+T) methods, based on bondonic formalism, are also presented here in a composed way, for quantum electronic affinity. [ABSTRACT FROM AUTHOR]

The ground state molecular frame dipole moments of alkaline earth metal monofluorides and Group ІІB‐monohydrides have been computed using two analytic methods, namely the Z‐vector technique and the linear expectation value method within the four‐component relativistic coupled cluster singles and doubles framework. We have compared our results with the experimentally measured permanent dipole moments wherever available. It is found that the Z‐vector method, which is an energy‐derivative approach predicts the molecular permanent dipole moment more accurately than the linear expectation value approach in DZ and TZ quality basis set. Further, our study shows that the high‐energy virtual spinors seem to have almost no influence on the permanent dipole moment whereas the core electron correlation slightly affects this molecular property. [ABSTRACT FROM AUTHOR]

Invited for the cover of this issue are Sourav Pal, Gopalan Rajaraman and co‐workers at the Indian Institute of Technology Bombay, the Bhabha Atomic Research Centre and the Indian Institute of Science Education and Research. The image depicts how a mixture of atmospheric gases such as CO2, H2, N2 and O2 can be selectively separated using a Cr metal‐organic framework where spin state and spin coupling play a crucial role. Read the full text of the article at10.1002/chem.202104526. [ABSTRACT FROM AUTHOR]

Keywords: chromium superoxo; DFT calculations; gas adsorption; MOFs; spin-state calculations EN chromium superoxo DFT calculations gas adsorption MOFs spin-state calculations 1 1 1 03/31/22 20220328 NES 220328 B Using periodic DFT calculations b , we have illustrated how selective binding of O SB 2 sb over N SB 2 sb and H SB 2 sb occurs in Cr-based metal-organic frameworks (MOFs). In particular, the role of spin state and spin coupling in selective gas binding is highlighted. Chromium superoxo, DFT calculations, gas adsorption, MOFs, spin-state calculations. [Extracted from the article]

The coordinatively unsaturated chromium(II)‐based Cr3[(Cr4Cl)3(BTT)8]2 (Cr−BTT; BTT3−=1,3,5‐benzenetristetrazolate) metal–organic framework (MOF) has been shown to exhibit exceptional selectivity towards adsorption of O2 over N2/H2. Using periodic density functional theory (DFT) calculations, we attempted to decipher the origin of this puzzling selectivity. By computing and analyzing the magnetic exchange coupling, binding energies, the partial density of states (pDOS), and adsorption isotherms for the pristine and gas‐bound MOFs [(Cr4(X)4Cl)3(BTT)8]3− (X=O2, N2, and H2), we unequivocally established the role of spin states and spin coupling in controlling the gas selectivity. The computed geometries and gas adsorption isotherms are consistent with the earlier experiments. The binding of O2 to the MOF follows an electron‐transfer mechanism resulting in a CrIII superoxo species (O2.−) with a very strong antiferromagnetic coupling between the two centers, whereas N2/H2 are found to weakly interact with the metal center and hence only slightly perturb the associated coupling constants. Although the gas‐bound and unbound MOFs have an S=0 ground state (GS), the nature of spin the configurations and the associated magnetic exchanges are dramatically different. The binding energy and the number of oxygen molecules that can favorably bind to the Cr center were found to vary with respect to the spin state, with a significant energy margin (47.6 kJ mol−1). This study offers a hitherto unknown strategy of using spin state/spin couplings to control gas adsorption selectivity in MOFs. [ABSTRACT FROM AUTHOR]