The vibrational spectra and dihedral angles of biphenyl and the 4,4'-dihalogenobiphenyls

Barrett, R.M.; Steele, D.

doi:10.1016/0022-2860(72)85224-4

Cited by 119 publications

(44 citation statements)

References 15 publications

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“…It is generally believed that the molecule is nonplanar in the gas phase, in solution and in the melt (Bastiansen & Traetteberg, 1962;Schmid & Brosa, 1972;Barrett & Steele, 1972;Bree, Pang & Rabeneck, 1971). Evidence of a continuous change in molecular and crystal structure, as the temperature is lowered from 75 to 15 K, is provided by Raman spectroscopy (Friedman, Kopelman & Prasad, 1974).…”

Section: Discussionmentioning

confidence: 99%

Biphenyl: three-dimensional data and new refinement at 293 K

Charbonneau¹,

Délugeard²

1977

Acta Crystallogr Sect B

257

102

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Section: Discussionmentioning

confidence: 99%

Biphenyl: three-dimensional data and new refinement at 293 K

Charbonneau¹,

Délugeard²

1977

Acta Crystallogr Sect B

257

102

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“…The accurate determination of the thermodynamic properties of biphenyl is also of great importance because biphenyl is an environmentally significant compound. Consequently, the geometry, vibrational frequencies, and internal rotational potential of the biphenyl molecule have long been the subject of theoretical [72][73][74][75][76][77][78][79][80] and experimental 78,[81][82][83][84][85][86][87][88][89] study in spite of the difficulty of ab initio calculations because of its size. However, some experimental and theoretical findings exhibit inconsistencies, which should be resolved through more accurate calculations.…”

Section: B Biphenylmentioning

confidence: 99%

Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

Chaudhuri

Chattopadhyay

Mahapatra³

et al. 2010

The Journal of Chemical Physics

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The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method is extended to determine the geometry and vibrational frequencies for ground and excited electronic states using an analytical total energy gradient scheme involving both first and second order analytical derivatives. Illustrative applications consider the ground state geometries of the benzene (C(6)H(6)), biphenyl (C(12)H(10)), and alanine dipeptide (CH(3)CONHCHCH(3)CONHCH(3)) molecules. In addition, the IVO-CASCI geometry optimization has been performed for the first excited singlet ((1)B(2u)) and triplet states ((3)B(1u)) of benzene to assess its applicability for excited and open-shell systems. The D(6h) symmetry benzene triplet optimization produces a saddle point, and a descent along the unstable mode produces the stable minimum. Comparisons with Hartree-Fock, second order Moller-Plesset perturbation theory, complete active space self-consistent field (CASSCF), and density functional theory demonstrate that the IVO-CASCI approach generally fares comparable to or better for all systems studied. The vibrational frequencies of the benzene and biphenyl molecules computed with the analytical gradient based IVO-CASCI method agree with the experiment and with other accurate theoretical estimates. Satisfactory agreement between our results, other benchmark calculations, and available experiment demonstrates the efficacy and potential of the method. The close similarity between CASSCF and IVO-CASCI optimized geometries and the greater computational efficiency of the IVO-CASCI method suggests the replacement of CASSCF treatments by the IVO-CASCI approach, which is free from the convergence problems that often plague CASSCF treatments.

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“…Biphenyl has been reported to be non-planar in the gas phase (Bastiansen & Tr~etteberg, 1962;Schmid & Brosa, 1972), in solution and in the melt (Barrett & Steele, 1972). A Raman temperature study from about 75 to 15 K reveals an unusual spectral change over this wide temperature region (Friedman, Kopelman & Prasad, 1974).…”

Section: Introductionmentioning

confidence: 99%