Vibrational spectra of cubane and azacubane: a theoretical study

被引：0

作者：

Ramachandran, G ^{[1
]}

Manogaran, S ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 719卷 / 1-3期

关键词：

cubane; azacubane; vibrational spectra; force field; ab initio and DFT calculations;

D O I：

10.1016/j.theochem.2005.01.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Optimized geometries and orbital energies of cubane and azacubane are obtained at the ab initio (HF, MP2, CCSD, CCSD-T) and DFT(B3LYP) levels of theory using various basis sets (6-31G**, 6-311G**, 6-311 + + G**, aug-cc-pvdz). The computed C-C and C-H bond distances are in good agreement with the experimental data. The harmonic frequencies are obtained for the above methods except CCSD-T at their respective optimized geometries and the force field and vibrational spectra are analysed. Probable assignments are proposed for all the fundamentals based on the potential energy distribution. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：7 / 16

页数：10

共 30 条

[1] CUBANE - MOLECULAR-STRUCTURE DETERMINED BY GAS-PHASE ELECTRON-DIFFRACTION [J].

ALMENNINGEN, A ;

JONVIK, T ;

MARTIN, HD ;

URBANEK, T .

JOURNAL OF MOLECULAR STRUCTURE, 1985, 128 (1-3) :239-247

[2] ELECTRONIC-STRUCTURE OF CUBANE (C8H8) AS REVEALED BY PHOTOELECTRON-SPECTROSCOPY [J].

BISCHOF, P ;

EATON, PE ;

GLEITER, R ;

HEILBRONNER, E ;

JONES, TB ;

MUSSO, H ;

SCHMELZER, A ;

STOBER, R .

HELVETICA CHIMICA ACTA, 1978, 61 (02) :547-557

[3]

BORMAN S, 1994, CHEM ENG NEWS, V72, P34, DOI 10.1021/cen-v072n035.p034

[4] Complete bond force fields for trivalent and deltahedral cages: Group theory and applications to cubane, closo-dodecaborane, and buckminsterfullerene [J].

Ceulemans, A ;

Titeca, BC ;

Chibotaru, LF ;

Vos, I ;

Fowler, PW .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (36) :8284-8295

[5] VIBRATIONAL-SPECTRA OF CUBANE [J].

COLE, TW ;

PERKINS, J ;

PUTNAM, S ;

PAKES, PW ;

STRAUSS, HL .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (15) :2185-2189

[6] VIBRATIONAL-SPECTRA OF CUBANE AND 4 OF ITS DEUTERATED DERIVATIVES [J].

DELLA, EW ;

MCCOY, EF ;

PATNEY, HK ;

JONES, GL ;

MILLER, FA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (25) :7441-7457

[7] PHOTOELECTRON SPECTRA OF MOLECULES .I. IONIZATION POTENTIALS OF SOME ORGANIC MOLECULES AND THEIR INTERPRETATION [J].

DEWAR, MJS ;

WORLEY, SD .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (02) :654-+

[8] Molecular electrostatic potentials and electron densities in nitroazacubanes [J].

Dhumal, NR ;

Patil, UN ;

Gejji, SP .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (02) :749-755

[9] A computational study of the apparent discrepancy between the solid-state and gas-phase value of the C-C bond in cubane [J].

Dillen, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (33) :7734-7737

[10] THE COMPUTED FORCE-CONSTANTS AND VIBRATIONAL-SPECTRA OF CUBANE [J].

DUNN, KM ;

PULAY, P ;

VANALSENOY, C ;

BOGGS, JE .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 103 (02) :268-280

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