α-Bromo-p-tolunitrile: Conformational stability, vibrational spectroscopic studies, NBO analysis and thermodynamic functions based on density functional theory

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.03.040 ◽

2013 ◽

Vol 1042 ◽

pp. 15-24 ◽

Author(s):

A. Janaki ◽

V. Balachandran ◽

A. Lakshmi

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Conformational Stability ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory

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Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

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Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO–LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.01.034 ◽

2012 ◽

Vol 91 ◽

pp. 146-157 ◽

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

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Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO–LUMO analyses of 2,6-Bis(chloromethyl)pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.07.111 ◽

2012 ◽

Vol 97 ◽

pp. 1023-1032 ◽

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

Rotational Isomers ◽

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Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of 5,7-dibromo-8-hydroxyquinoline and 5,7-dichloro-8-hydroxyquinoline based on Density Functional Theory

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.07.022 ◽

2011 ◽

Vol 1004 (1-3) ◽

pp. 51-66 ◽

Author(s):

A. Lakshmi ◽

V. Balachandran ◽

A. Janaki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory ◽

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Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.087 ◽

2012 ◽

Vol 95 ◽

pp. 354-368 ◽

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

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Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.04.008 ◽

2013 ◽

Vol 1016 ◽

pp. 8-21 ◽

Author(s):

Neetu Choudhary ◽

Saba Bee ◽

Archana Gupta ◽

Poonam Tandon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory ◽

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Vibrational and UV spectroscopic studies of 2-coumaranone by experimental and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.05.033 ◽

2017 ◽

Vol 1144 ◽

pp. 535-544

Author(s):

Y. Sushma Priya ◽

K. Ramachandra Rao ◽

P.V. Chalapathi ◽

M. Satyavani ◽

A. Veeraiah

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory

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Spectroscopic studies, Density Functional Theory calculations, and non‐linear optical properties of binuclear Fe( III ), Co( II ), Ni( II ), Cu( II ), and Zn( II ) complexes of OONN Schiff base ligand

Journal of the Chinese Chemical Society ◽

10.1002/jccs.202000024 ◽

2020 ◽

Vol 67 (10) ◽

pp. 1783-1793

Author(s):

Hussein Moustafa ◽

Gehad G. Mohamed ◽

Salwa Elramly

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Schiff Base ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Linear Optical Properties

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Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

Chemical Science ◽

10.1039/c9sc05161a ◽

2020 ◽

Vol 11 (8) ◽

pp. 2231-2242 ◽

Author(s):

Croix J. Laconsay ◽

Ka Yi Tsui ◽

Dean J. Tantillo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electric Field ◽

Ab Initio ◽

External Electric Field ◽

Density Functional ◽

Natural Bond Orbital ◽

Nbo Analysis ◽

Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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Overtones of νC≡N Vibration as a Probe of Structure of Liquid CH3CN, CD3CN, and CCl3CN: Combined Infrared, Near-Infrared, and Raman Spectroscopic Studies with Anharmonic Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b02170 ◽

2019 ◽

Vol 123 (20) ◽

pp. 4431-4442 ◽

Author(s):

Krzysztof Bernard Beć ◽

Daniel Karczmit ◽

Michał Kwaśniewicz ◽

Yukihiro Ozaki ◽

Mirosław Antoni Czarnecki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Near Infrared ◽

Density Functional Theory Calculations ◽

Spectroscopic Studies ◽

Functional Theory ◽

Raman Spectroscopic ◽

Structure Of Liquid

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