Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

M. Alcolea Palafox; M. Gill; N. J. Nunez; V. K. Rastogi; Lalit Mittal; Rekha Sharma

doi:10.1002/qua.20416

Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

International Journal of Quantum Chemistry ◽

10.1002/qua.20416 ◽

2005 ◽

Vol 103 (4) ◽

pp. 394-421 ◽

Cited By ~ 140

Author(s):

M. Alcolea Palafox ◽

M. Gill ◽

N. J. Nunez ◽

V. K. Rastogi ◽

Lalit Mittal ◽

...

Keyword(s):

Vibrational Spectra ◽

Scaling Factors ◽

Aniline Molecule

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Scaling factors for the prediction of vibrational spectra. I. Benzene molecule

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)77:3<661::aid-qua7>3.0.co;2-j ◽

2000 ◽

Vol 77 (3) ◽

pp. 661-684 ◽

Cited By ~ 331

Author(s):

Mauricio Alcolea Palafox

Keyword(s):

Vibrational Spectra ◽

Benzene Molecule ◽

Scaling Factors

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Calculation of Vibrational Spectra of Linear Tetrapyrroles. 1. Global Sets of Scaling Factors for Force Fields Derived by ab Initio and Density Functional Theory Methods

The Journal of Physical Chemistry A ◽

10.1021/jp983101g ◽

1999 ◽

Vol 103 (2) ◽

pp. 289-303 ◽

Cited By ~ 22

Author(s):

Ildikó Magdó ◽

Károly Németh ◽

Franz Mark ◽

Peter Hildebrandt ◽

Kurt Schaffner

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Force Fields ◽

Scaling Factors ◽

Functional Theory ◽

Linear Tetrapyrroles ◽

Calculation Of Vibrational Spectra

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The vibrational spectra (100–1600 cm−1) and scaled 3-21G abinitio harmonic force fields for 7-oxanorbornane and 7-thianorbornane

Canadian Journal of Chemistry ◽

10.1139/v89-081 ◽

1989 ◽

Vol 67 (3) ◽

pp. 535-544 ◽

Cited By ~ 1

Author(s):

R. A. Shaw ◽

N. Ibrahim ◽

H. Wieser

Keyword(s):

Force Field ◽

Dimethyl Ether ◽

Vibrational Spectra ◽

Force Fields ◽

Harmonic Force ◽

Scaling Factors

The vibrational spectra in the region of 1600–100 cm−1 are reported for 7-oxa- and 7-thianorbornane. Abinitio 3-21G harmonic force fields based on optimized structures determined previously at the same level of theory were calculated for both molecules. The vibrational spectra were assigned unambiguously and almost completely with the aid of the 3-21G force fields, scaled using ten factors previously optimized in an overlay refinement to fit assigned frequencies of norbornane, norbornene, and norbomadiene, and including two others, where appropriate, from dimethyl ether and thietane. Reoptimization of 12 scaling factors reproduced 60 assigned frequencies out of a total of 70 in the specified region with average errors of 7.4 and 4.9 cm−1, respectively, for the two molecules. The final refinement changed the scaling factors transferred from norbornane generally by less than 1%. Keywords: 7-oxanorborane, 7-thianorborane, vibrational spectra, abinitio harmonic force field.

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