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Adlay (CL) has been used as food and medicinal plant, and its anti-inflammatory, anti-cancer and anti-allergic activities have been demonstrated. However, its anti-rheumatoid arthritic effect has not been evaluated. We evaluated the anti-rheumatoid arthritic activity of fermented CL (FCL) in vivo compared to fermented Achyranthes japonica Nakai (FAJN). The collagen-induced arthritis (CIA) mouse model was used, and clinical signs, histological examination, serum inflammatory and rheumatoid factors were analyzed. FCL and FAJN significantly reduced incidence of CIA, alleviated inflammation and joint destruction through inhibition of IL-1β and rheumatoid factors. In addition, they increased anti-oxidant enzyme activity such as superoxide dismutase (SOD) in the liver. Interestingly, ferulic acid was isolated from the FCL extract, which have anti-oxidant and anti-inflammatory activities. Moreover, the anti-rheumatoid arthritis (RA) effect of FCL was shown to be similar to or much better than that of FAJ...

경북대학교 아동가족학과This study was performed to investigate the effect of fermented Hovenia dulcis Thunb fruit water extract on biomarkers for acute (a) ethanol-induced hangover and chronic (c) ethanol-induced liver injury in rats. For acute ethanol-induced hangover, the rats were administered distilled water (D.W., 10 mL/kg body wt.), Hovenia dulcis Thunb fruit water extract (HWE, 400 mg/10 mL/kg body wt.) and fermented HWE (FHWE, 400 mg/10 mL/kg body wt.), respectively, before 40% ethanol (5 g/kg body wt.) was administered. For chronic ethanol-induced liver injury, the rats were randomly divided into the normal control (cNC), ethanol (cET), cET-HWE and cET-FHWE groups. The cNC and cET groups were administered D.W. (10 mL/kg body wt.) before 40% alcohol (5 g/kg body wt.) was administrered for 21 days. The cET-HWE and cET-FHWE groups were administered HWE (400 mg/10 mL/kg body wt.) and FHWE (400 mg/10 mL/kg body wt.), respectively before 40% ethanol (5 g/kg body wt.) administration for 21 days. For acute ethanol-induced hangover, the serum alcohol and acetaldehyde concentrations were more significantly reduced in the aHWE and aFHWE groups than in the aET group. Moreover, the effect of FHWE was greater than that of HWE. For chronic ethanol-induced liver injury, the serum ethanol, acetaldehyde, γ-glutamyl transpeptidase (γ-GTP) levels and the hepatic lipids concentration more significantly dropped in the cET-HWE and cET-FHWE groups than in the cET group. The FHWE administration showed faster recovery of the serum glucose concentration than in the cET and cET-HWE groups. The body weight reduction tended to normalize in the cET-HWE and cET-FHWE groups, which is ideal for chronic ethanol administration. These results suggest that FHWE has a protective effect against ethanol-induced liver damage, as evidenced by its ability to lower the serum ethanol and acetaldehyde concentrations after alcohol administration, and by its ability to decrease the level of γ-GTP and hepatic lipids. FHWE also elevated serum glucose concentration. Therefore, FHWE is effective in reducing ethanol-induced hangover and can play a beneficial role in the treatment of ethanol-induced liver damage as well as body weight reduction.Key words Hovenia dulcis Thunb fruit, Ferment, alcohol, acetaldehyde, liver

A solution of 0.1 mol/L to 1.0 mol/L H2SO4 can dissolve alkali metals and alkaline earth metals which weaken an active site of SCR catalyst. The waste catalyst washed with 0.5 mol/L H2SO4 regained the best catalytic activity. When a concentration of the sulfuric acid is less than 0.5 mol/L, sufficient cleaning effects cannot be obtained. In contrast, when the concentration is greater than 1.0 mol/L, the active components, vanadium and tungsten are undesirably eluted. The total BET surface of the catalyst regenerated by air lift loop reactor showed almost the same as that of fresh catalyst due to the removal of insoluble compounds which may be penetrated into pores of catalyst. The addition of a solution of 0.075 mol/L ammonium vanadate (NH4VO3) and 0.075 mol/L ammonium paratungstate (5(NH4)2O·12WO3·5H2O) to 0.1 mol/L H2SO4 significantly increases the activity of the waste catalyst.

Titanium-aluminum (TiAl) alloys are the industry standard source for work function tuning of High-K nMOS transistors in the gate-last process architecture. When aluminum is used as a metal gate fill material, the TiAl alloy also serves as a diffusion barrier against excess aluminum migration into the work function metal and dielectric layers. However, the formation of the TiAl alloy by annealing titanium and aluminum film stack, as commonly performed in gate-last integration, is highly non-uniform due to preferential alloying across grain boundaries. In this work, we describe a failure mechanism resulting from excess aluminum diffusion due to non-uniformity in the TiAl layer, and we describe a method for improving the uniformity of the TiAl barrier formation as a solution to the failure mode. Specifically, we report our observation of the dielectric breakdown in high-voltage transistors, and resolution of this breakdown through encapsulating a thin aluminum layer between two titanium layers, forcing the complete aluminum reaction which subsequently results in a very uniform TiAl layer. While completely resolving the aforementioned dielectric breakdown, we report additional benefits of TiAl barrier uniformity improvement to parametric limited yield.

화학흡수법을 이용한 CO2 포집 공정에서 발생되는 아민계 흡수제의 휘발은 대기 환경에 좋지 않은 영향을 미칠 뿐 만 아니라 공정 운용에 있어 흡수제 손실을 보충하기 위한 비용의 증가를 초래하게 되므로 이에 대한 정확한 특성을 파악하는 것이 중요하다. 본 연구에서는 이를 위해 자체 고안한 휘발도 측정 장치를 활용하여 주요 아민 수용액 (MEA(monoethanolamine), MDEA(n-methyldiethanolamine), Pz(piperazine), AMP(2-amino-2-methyl-1-propanol), 2- MP(2-methylpiperazine), DGA(diglycolamine))의 휘발도를 측정하고, 가스크로마토그래피 장치를 활용한 정량적인 비 교를 통해 다양한 온도 조건과 CO2 부하 변화에 따른 휘발도의 영향을 분석하였다. 실험결과 MDEA＜DGA＜Pz＜2- MP＜MEA＜AMP 순으로 휘발도가 증가되었는데, 헨리상수가 큰 아민계 흡수제일수록 상대적으로 높은 휘발도를 보였으며 또한 반응온도가 상승하면 휘발도가 증가함을 확인하였다. 아민급수와 휘발도간의 상관관계 분석에서는 1차 아 민 중 DGA를 제외한 MEA 및 AMP가 3차 아민대비 휘발도가 높았으며, 3차 아민인 MDEA의 경우에는 반응온도 및 CO2 부하 조건에 따른 실험에서 휘발도가 매우 낮음을 확인할 수 있었다. 이는 MDEA의 분자 구조 내에 하이드록실기(-OH)가 2개 있어 높은 친수성으로 인하여 휘발이 거의 되지 않았고, 이에 비해 MEA 및 AMP는 하이드록실기 (-OH)가 1개이고, AMP의 경우 소수성기인 알킬기(-CH3)가 2개 있어 가장 많이 휘발된 것으로 판단된다.

Density functional theory (DFT) calculations of nucleophili-city do not consider steric hindrance around the nitrogenatoms in amines. Consideration of accessibility is required toestimate the reactivity of amines better. It can be included bycounting the number of collisions between reactive centers(N in amine, and C in CO

In this study, performance and economic analysis of 500 MWe coal-fired power plant with capture process was performed. For this purpose, chemical absorption method which is commercially available and most suitable for thermal power plant was studied and a criteria for technical and economic assessment of power plants suggested by IEA Greenhouse Gas R&D Programme was used. And we performed the sensitivity analysis focused on regeneration energy which exceed half of the total capture energy. Based on MEA(Monoethanoleamine) as a main chemical solvent and 3.31 GJ/ton regeneration energy in the stripper, net power efficiency was reduced from 41.0% (no capture) to 31.6%(with capture) and the cost of avoided was estimated 43.3 $/ton. And in case of 2.0 GJ/ton regeneration energy, the cost of avoided was calculated as 36.7 $/ton.

Chemical absorption method using amine based absorbents is the most applicable to post-combustion carbon dioxide capture process in thermal power station. The development of absorbent for CO 2 capture is the one of the core technologies in the manner of chemical absorption. To develop post-combustion carbon dioxide absorbents, IEA CCC suggested the requirements for excellent chemical absorbents such as higher carbon dioxide capacity, faster absorption and stripping rates, lower corrosivity and degradation rates, lower volatility, and reduced regeneration energy. In this study, Regeneration energy of KoSol-3 was 2.82 GJ/t- CO 2 . This value is lower than the value for the commercially used absorbent (MEA, 3.85 GJ/t- CO 2 ). These results mean that it is possible to reduce nearly 30% of regeneration energy when we use KoSol-3 as the carbon dioxide absorbent.

The effect of corrosion inhibitors such as CuCO3, CuSO4, and Na2SO3 on the oxidation of MEA has been investigated. The products of oxidative degradation of MEA were analyzed with or without the corrosion inhibitors. The corrosion inhibitor effects on the oxidative degradation of MEA and the extent of oxidative degradation is in the order CuCO3 > CuSO4 > MEA without inhibitors > Na2SO3. There was no difference in absorption/desorption rates among MEA solutions with and without the corrosion inhibitors. Among the products of the oxidative degradation of MEA, formate and acetate were dominant degradation products and nitrites and nitrates were also present in large amounts. The corrosion inhibitors CuCO3 and CuSO4 acted as catalysts for oxidative degradation of MEA. CuCO3 and CuSO4 influenced the formation of carboxylic acids (formate, acetate, and oxalate), but did not influence the formation of nitrogen products (nitrites and nitrates). Na2SO3 slightly inhibited the oxidative degradation of MEA and did not produce more oxidation products than CuCO3 and CuSO4.

A bench scale unit (2 m3N/h) for removing CO2 from flue gas was operated. Based on a chemical absorption/regeneration process with aqueous monoethanolamine (MEA) solution, we have evaluated the energy requirement for regeneration and degree of CO2 removal as a function of reboiler temperature, MEA concentration, CO2 concentration in the flue gas and ratio of the flow rate of liquid and flue gas. For verification of the experimental results from the bench scale CO2 capture unit, we have also calculated the regeneration energy by the summation of the reaction enthalpy of CO2, the sensible heat and the heat of vaporization of MEA solution and have compared these results with those of bench scale tests. It was observed that the regeneration energy using a 30 wt% MEA solution was 4.29 GJ/ton CO2 (experiment) and 4.55 GJ/ton CO2 (estimation), respectively. Also, the degree of CO2 removal increases with an increase in reboiler temperature and ratio of the flow rate of liquid and flue gas, while CO2 regeneration energy decreases with an increase in MEA concentration and CO2 concentration in the flue gas.

DFT calculations using a PCM solvation model were carried out to examine the reaction pathways for the formation of carbamate from CO2 and monoethanolamine (MEA) in the presence of an additional proton acceptor, MEA or H2O. In both cases, the zwitterionic species [HO(CH2)2NH2+—COO−] has a lower energy than the reactants. Proton transfer from the zwitterionic species to the base (MEA) produced a carbamate product with an accompanying gradual decrease in energy. However, a similar process for the water case resulted in an implausible increase in energy, which suggests that MEA is suitable as a base but H2O is not.

A pilot plant of 2 ton-CO 2 /day for CO 2 recovery from flue gas emitted from 250 MW LNG based power plant was tested with aqueous absorbents. The absorbent tested were of different nature such as primary amine (MEA), blend of primary, secondary, tertiary and sterically hindered amine such as MDEA + HMDA, AEPD + DPTA, and TIPA + DPTA. We have studied the CO 2 recovery as function of temperature, concentration, and flow rate of absorbent, pressure and temperature of stripper, and flow rate and temperature of flue gas. It was observed that while CO 2 recovery increases with increase in flow rate and concentration of absorbent, it decreases with increase in temperature and flow rate of flue gas. The CO 2 recovery ratio increases with increase in stripper temperature and decrease in stripper pressure. CO 2 loading (mol CO 2 /mol amine) also decreases with increase in stripper temperature. For the absorbent flow rate greater than 2.4 N m 3 /h, the carbon dioxide recovery ratio follows the sequence: MEA > MDEA + HMDA > AEPD + DPTA > TIPA + DPTA.

can produce eventually sulfuric acid after oxidationand reaction with water, it is considered as one of the mainsources causing acid rain. To prevent the environmentallyharmful gas from exposing to atmosphere, the flue gas de-sulfurization (FGD) processes such as limestone-scrubbingand chemical absorption are requested in the fire powerplant. Currently, among many sorbents limestone (CaCO

Within smart urbanism, green spaces and parks in the city are important factors to improve the urban environment and citizen's quality of life. In the past, urban parks had functions of environmental conservation, citizen recreation and/or identity (memorials), and they were usually planned for, funded and maintained by local governments. Increasingly, however, urban parks are subject to changes in meaning, identity, functions and governance, liked to urban regeneration, climate change adaptation and mitigation and wider sustainability goals. Thus, this article discusses from a transition perspective 'how the social-ecological system of urban district parks in Seoul Metropolitan Area has fundamentally changed in the past decade.' It examines how innovations in local green space provision have emerged, and how these have triggered shifts in the relations between local government, civil society organizations, private businesses and citizens. It analyzes how different social needs and objectives, including education, improved health and physical recreation, food provision and community building, have provided new domains of interaction in this. It also recognizes the related shifts in urban ecosystems, infrastructures, regulation and society, fostering a wider awareness of climate change and urban regeneration issues, while also enhancing local quality of life through ecological place making for citizens. From this research, we will identify the key drivers and barriers of the observed transition, and suggest how cities should consider these in their planning for sustainable urban regeneration.

For the site-specific prescription of fertilizer topdressing in rice cultivation, a non-destructive diagnosis of the rice growth and nutrition status is necessary. Three experiments were done to develop and test a model using canopy reflectance for the non-destructive diagnosis of plant growth and N status in rice. Two experiments for model development were conducted, one in 2000 and another in 2003 in Suwon, Korea, including two rice varieties and four nitrogen (N) rates in 2000 and four rice varieties and 10 N treatments in 2003. Hyperspectral canopy reflectance (300–1,100 nm) data recorded at various growth stages before heading were used to develop a partial least squares regression (PLS) model to calculate plant biomass and N nutrition status. The 342 observations were split for model calibration (75%) and validation (25%). The PLS model was then tested to calculate within-field statistical variation of four crop variables: shoot dry weight (SDW), shoot N concentration (SN), shoot N density (SND) and N nutrition index (NNI) using measured canopy reflectance data from a field of 6,500 m2 in 2004. Results showed that PLS regression using logarithm reflectance had better performance than both the PLS and multiple stepwise linear regression (MSLR) models using original reflectance data to calculate the four plant variables in year 2000 and 2003. It produced values with an acceptable model coefficient of determination (R 2) and relative error of calculation (REC). The model R 2 and REC ranged from .83 to .89 and 13.4% to 22.8% for calibration, and .76 to .87 and 14.0% to 24.4% for validation, respectively. The PLS regression model R 2 was reduced in the test data of year 2004 but the root mean square error of calculation (RMSEC) was smaller, suggesting that the PLS regression model using canopy reflectance data could be a promising method to calculate within-field spatial variation of rice crop growth and N status.

This study was carried out to develop jelly food using dried persimmon. Jelly products were prepared with the ratio of 5, 10, 15, 20 and of dried persimmon extract. Quality characteristics of its products were investigated. Proximate compositions of jelly were of moisture, of crude protein, of crude lipid, of crude ash, respectively. Water activity and brix of jelly products ranged from 0.678 and . The pH and total acidity of jelly products ranged from 5.30 and to 5.38 and . In the Hunter`s color values, L, a and b vaules of jelly products were increased, respectively. Major free-sugar and organic acid of jelly products were maltose () and malic acid (263mg/100g in dried persimmon jelly). Major mineral of jelly products was K (). In the texture property, addition of dried persimmon extract decreased gumminess and chewiness. In sensory score of dried persimmon jelly, color, flavor, texture and sweetness of dried persimmon jelly were high score, taste and overall acceptance of jelly products were high score, respectively. Judging from research results of the jelly products, recommended substitution level for addition of dried persimmon extract in jelly was .

The physicochemical properties of aqueous sodium glycinate solution such as density, viscosity, surface tension, alkalinity, and pH were measured over a wide range of mass fraction (0.1 to 0.5) of sodium glycinate and at T = (303.15 to 353.15) K. The measured data were correlated with standard equations, and parameters were reported along with average absolute deviations.

Korean mountain ginseng roots were freeze-dried at and extracted by different extracting solution conditions to investigate chemical compositions of extracts. The soluble solid content of the extract from EtOH and MeOH extracts were higher than those of other extracts. EtOH extracts gave the highest Brix with , respectively. pH of the extracts were ranged from . Browning color at 470 nm of the extract were high value in 50 EtOH extract. In case of Hunter`s color value, L value of extract was higher in water extract (21.28) than EtOH extract , a and b values of extract were the highest in water (-0.12) and MeOH extract (1.34). The contents of free sugars in the EtOH extract were increased with the ethanol concentration. Sucrose contents of EtOH and MeOH extracts were 6,159 mg/100 g and 5,238 mg/100 g. Major organic acids of the extract were citric and malic acids. Major free amino acids of the extract were L-arginine, L-proline, -amino-n-butyric acid, alanine and aspartic acid. The highest ginsenoside content was shown to be about MeOH extract. Major minerals of extract were P, K, Na, Mg and Ca.

Chemical compositions and DPPH radical scavenger activity in different sections of safflower (Carthamus tinctorious L.) were investigated. Protein contained 28.39% in sprout and fat contained 20.47% in seed, respectively. Linoleic acid as predominant unsaturated fatty acid of safflower contained 80.01% in sprout and 78.27% in seed. Glucose contained 1253.6mg% in sprout and fructose contained 970.7mg% in sprout. Sucrose contained 912.0mg% in flower bud. Succinic acid was included 2795.3 mg% in flower, malic acid was included 2054.8mg% in leaf. K as minerals contained 2826.8mg% in leaf and 2613,6 mg% in sprout, Ca contained 1999.8mg% in leaf and 1160.9mg% in sprout. Total phenolics contained 5.8%, 4.7%, 4.4% in flower, sprout and leaf, and total flavonoid contained 6.5%, 2.5%, 2.0% in flower, sprout and leaf, respectively Serotonin-I (Ν- [2- (5-hydroxy - l Η- indol -3- yl)ethyl] ferulamide) as serotonin compounds was determined 147.7mg% in seed, serotonin - II (Ν-［2-(5-hydroxy-lΗ-indo-1-3yl )ethyl]-p-coumaramide) was determined 155.4 mg% in seed. Acacetin as flavonoid compounds was contained 116.5mg% in seed. Luteolin as flavonoid compounds was identified 388.3mg% in sprout, luteolin 7-glucoside was determined 692.3mg% in leaf, respectively. DPPH radical scavenger activity was measured by DPPH method, it was shown higher 114.2% in ethanol extract of flower and 113.6% in ethanol extract of leaf than 88.05% of 100 ppm BHA as chemical antioxidant.

The current study investigated the effect of Korean safflower (Carthamus tinctorius L.) seed powder, its water, ethanol extracts on bone metabolism during recovery from rib-fracture induced by surgical operation in rats. 10-week-old male Sprague-Dawley rats weighing about 320 g were divided into 9 groups after arrival: 10d control (AIN 76 semi-purified diet), 10d safflower seed powder (10d SS-powder), 10d safflower seed ethanol extract (10d SS-EtOH), 10d safflower seed water extract (10d SS-H2O), 20d control (AIN-76 semi-purified diet), 20d safflower seed powder (20d SS-powder), 20d safflower seed ethanol extract (20d SS-EtOH), 20d safflower seed water extract (20d SS-H2O),, 20d sham-operation (20d sham). The dietary level for all the supplements was 5% based on the raw material weight. The rats were fed the experimental diets for 10 days before the rib fracture operation, for a further 10 or 20 days after the operation. A number 9 rib was fractured surgically, a sham-operation also performed. The rats were then sacrificed on the 10th or 20th day after the operation. The body weight initially decreased after the operation in all the rib-fractured groups, then gradually recovered. The concentrations of plasma osteocalcin were higher in the control group than in all the safflower-supplemented groups 10, 20 days after the rib-fracture (p＜0.05). The bone-specific ALP (alkaline phosphatase) activity was significantly higher in the SS-EtOH group than in the other groups 20 days after the rib-fracture (p＜0.05). The level of urinary DPD (deoxypridinoline) was significantly higher in the SS-EtOH, SS-H₂O groups than in the other groups 10 days after the rib-fracture. When comparing the PTH (parathyroid hormone), calcitonin levels, the SS-H₂O group exhibited the highest PTH level among the groups 10, 20 days after the rib-fracture. Thus, it was concluded that the bone turnover during the fracture-healing period was more rapid in the rats supplemented with safflower seed powder or its fractions than in the control rats. Furthermore, the SS-H₂O fraction was identified as the most effective in stimulating bone remodeling, as bone resorption, bone formation were both significantly increased during fracture healing when compared to the control group.

In order to utilize safflower seed effectively as a food material, it was processed at the conditions including roasting temperature/time of 170/10 min to 210/30 min, ethanol concentration of 0 to 100% (V/V) and enzyme hydrolysis with -amylase, -amylase, amyloglucosidase and cellulase. Safflower seed extracts had the highest soluble solid content at the condition of 60% ethanol concentration, roasting at 190 for 20 min and hydrolysis with amyloglucosidase. Total phenolic compounds increased with the ethanol concentration, showing the highest at the condition of 80% ethanol, roasting at 170 for 30 min and hydrolysis with amyloglucosidase. High level total flavonoid was observed at the condition of 80% ethanol, roasting at 210 for 30 min and hydrolysis with amyloglucosidase. Safflower seed had sucrose as major free sugar as well as xylose and arabinose as minor free sugars. Organic acids in safflower seed included oxalic, citric, magic and fumaric acid. Serotonin I (N-[2-(5-hydroxy-1H-indo-1-3-yl)ethyl]ftrulamide) and serotonin II (N-[2-(5-hydroxy-1H-indol-3yl)ethyl]-p-coumaramide) as antioxidant compounds increased with ethanol concentration, showing the highest revel at 60% ethanol. Acacetin content increased with temperature and roasting time, with a maximum of 69.47 mg% at 210 for 30 min.

Background/aims This study appraised the long term clinical outcomes of patients treated with percutaneous coronary intervention (PCI) for unprotected left main coronary artery (ULMCA) disease. There are limited data regarding long-term clinical outcomes after PCI for ULMCA disease. Methods From 2001 to 2011, a total of 448 patients who underwent PCI for ULMCA disease and had 2-year clinical follow-up, were analyzed. The study patients were divided into two groups: group I (stable angina pectoris [SAP], n = 60, 48 men, 62 ± 10 years) and group II (acute coronary syndrome [ACS], n = 388, 291 men, 64 ± 10 years). We evaluated clinical and angiographic characteristics and major adverse cardiac events (MACE) during 2-year clinical follow-up. Results Mean age of studied patients was 64 ± 10 years with 339 male patients. Average stent diameter was 3.6 ± 0.4 mm and stent length was 19.7 ± 6.3 mm. Stent implantation techniques and use of intravascular ultrasound guidance were not different between two groups. In-hospital mortality was 0% in group I and 7% in group II (p = 0.035). One-month mortality was 0% in group I and 7.7% in group II (p = 0.968). Two-year survival rate was 93% in the group I and 88.4% in the group II (p = 0.921). Predictive factors for 2-year MACE were hypertension, Killip class ≥ 3, and use of intra-aortic balloon pump by multivariate analysis. Conclusions Although in-hospital mortality rate was higher in ACS than in SAP, clinical outcomes during 2-year clinical follow-up were similar between SAP and ACS after PCI of ULMCA.

Both nucleophilicities and accessibilities of three alkanolamines [monoethanolamine (MEA), (2-(methylamino)ethanol (MAE), and 2-amino-2-methyl-1-propanol (AMP)] were calculated to predict their reactivities with CO2. After DFT geometry-optimization calculations, the global, group, and atomic nucleophilicities of each amine were obtained using MP2 quantum mechanical calculations. Only global nucleophilicity matched an experimental pKa order (MAE > AMP > MEA). However, it failed to predict the slow rate of the sterically hindered AMP and the order of rate constants, MAE > MEA > AMP. The accessibilities of amines to CO2 have been calculated by MD simulations by monitoring collisions at the reaction centers: N atoms in amines and C in CO2. The accessibility results indicate that global nucleophilicity needs quantitative correction for steric effects to predict better reactivities of amines with CO2.

(N-N) was reduced further above the pseudo-TS (tran-sition state), and the chemical connectivity of the system was changed greatly at 1.55 ~ 1.6 A, the energy dropped from 13.3 kcal/mol to ‒17.7 kcal/mol. This unusual result indicated that the reaction coordinate and the application of the “coordinate driving” method to this work was not pertinent, or needed other factors to make it so.

A crystal structure of a carbamate of 2-amino-2-methyl-1-propanol (AMP-carbamate) has been elucidated and its structural and electronic properties investigated by density functional theory calculations and natural bond orbital analyses.