Density functional theory calculations on 2-chloro-4-fluoropyridine.

2-chloro-4-fluoropyridne is studied by adapting Density Functional Theory calculations. The optimized structure parameters of the title compound were calculated at B3LYP levels with the 6–311++G (d, p) basis set. The average bond distances of C–C and C–N of the title molecule are 1.396 Å and 1.371 Å, respectively and the planarity of the title molecule can be understood. The title compound has a low softness value and the calculated value of electrophilicity index describes the biological activity. The standard statistical thermodynamic functions such as heat capacity (CP), entropy (S), and enthalpy changes (dH) for the title compound were obtained from the theoretical harmonic frequencies on the basis of vibrational analysis. The large hyperpolarizability value of the title molecule indicates that it has considerable NLO properties. [ABSTRACT FROM AUTHOR]