FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

Ab Initio ◽

Infrared Spectra ◽

Density Functional ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Hybrid Density Functional ◽

Ft Raman

Conformational stability, vibrational assignments of 2,3-dihydroxy benzaldehyde as supported by ab initio, hybrid density functional theory and normal coordinate analysis

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.01.039 ◽

2013 ◽

Vol 1038 ◽

pp. 52-61 ◽

Cited By ~ 4

Author(s):

V. Balachandran ◽

V. Karpagam

Keyword(s):

Ab Initio ◽

Density Functional ◽

Conformational Stability ◽

Normal Coordinate Analysis ◽

Normal Coordinate ◽

Functional Theory ◽

Vibrational Assignments ◽

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid density functional theory and quadratic complete basis set ab initio computational study of structural properties, vibrational spectra, and bond dissociation energy for methyl aluminum and methyl gallium

10.1016/s0166-1280(97)00262-5 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 61-66 ◽

Cited By ~ 39

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Computational Study ◽

Basis Set ◽

Functional Theory ◽

Complete Basis Set ◽

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Cited By ~ 31

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Raman

High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

10.1016/s0166-1280(98)00253-x ◽

1999 ◽

Vol 459 (1-3) ◽

pp. 23-27 ◽

Cited By ~ 14

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Bond Dissociation Energies ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dissociation Energies ◽

High Level ◽

Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

10.1016/s0166-1280(99)00327-9 ◽

2000 ◽

Vol 507 (1-3) ◽

pp. 11-16 ◽

Cited By ~ 11

Author(s):

B.S Jursic

Keyword(s):

Ab Initio ◽

Electron Affinity ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Theory Evaluation ◽

Complete Basis Set ◽

High level of ab initio and hybrid density functional theory study of electron affinities for some multi-spin diatomic molecules

10.1016/s0166-1280(98)00196-1 ◽

1998 ◽

Vol 453 (1-3) ◽

pp. 149-152 ◽

Cited By ~ 13

Author(s):

Branko S Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Electron Affinities ◽

Density Functional Theory Study ◽

Functional Theory ◽

High Level ◽

Calculated gas-phase infrared spectra of 2,2,5,5,8,8-hexamethylhexahydroimidazo[1,2-a]-pyrazine-3,6-dione: relative performance of Hartree–Fock and hybrid density functional theory methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(00)00476-5 ◽

2001 ◽

Vol 57 (6) ◽

pp. 1271-1282 ◽

Cited By ~ 7

Author(s):

Vladimir A. Basiuk

Keyword(s):

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Relative Performance ◽

Functional Theory ◽

Hartree Fock ◽

FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.013 ◽

2008 ◽

Vol 71 (1) ◽

pp. 59-67 ◽

Cited By ~ 13

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

Ft Raman

Ab initio and hybrid density functional theory studies of the forward and reverse barriers for the C2H4 + H → C 2H5 reaction

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a603269i ◽

1997 ◽

pp. 637-642 ◽

Cited By ~ 27

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Theory ◽