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

[1]  J. Madhavan,et al.  Studies on the growth and characterization of Benzimidazolium Picrate single crystals , 2017 .

[2]  S. Muthu,et al.  Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, (13)C, (1)H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods. , 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[3]  S. Muthu,et al.  Vibrational spectra and normal coordinate analysis of 2-hydroxy-3-(2-methoxyphenoxy) propyl carbamate. , 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[4]  M. Arockiaraj,et al.  Growth, thermal, dielectric and mechanical properties of L-phenylalanine-benzoic acid: a nonlinear optical single crystal. , 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[5]  V. Balachandran,et al.  FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations. , 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[6]  C. Wagner,et al.  Isolation, Structure, Synthesis and Cytotoxicity of an Unprecedented Flupirtine Dimer , 2012 .

[7]  J. Jayabharathi,et al.  Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method. , 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[8]  N. Sundaraganesan,et al.  The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method. , 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[9]  P. Norman,et al.  Quadratic response functions in the relativistic four-component Kohn-Sham approximation. , 2008, The Journal of chemical physics.

[10]  R. Parthasarathi,et al.  Intermolecular reactivity through the generalized philicity concept , 2004 .

[11]  F. J. Luque,et al.  Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects” , 2000 .

[12]  D. Lewis,et al.  Interaction of a series of nitriles with the alcohol-inducible isoform of P450: computer analysis of structure-activity relationships. , 1994, Xenobiotica; the fate of foreign compounds in biological systems.

[13]  R. Bartlett,et al.  Hyperpolarizabilities of the hydrogen fluoride molecule: A discrepancy between theory and experiment? , 1986 .

[14]  D. Ricard,et al.  Optical nonlinearities in conjugated systems: β‐carotene , 1973 .

[15]  J. Madhavan,et al.  Generation of 532 nm laser radiation and phase matching properties of organic nonlinear optical material , 2014 .

[16]  J. Madhavan,et al.  Linear and nonlinear optical properties of N-(3-nitrophenyl) acetamide single crystals , 2012 .

[17]  A. Beatty,et al.  A structural study of 2-amino-5-nitropyridine and 2-amino-3-nitropyridine: intermolecular forces and polymorphism , 1998 .