Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

被引：38

作者：

Al-Saadi, Abdulaziz A. ^{[1
]}

Laane, Jaan ^{[1
]}

机构：

[1] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2007年 / 830卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

cyclopentene; vibrational spectra; structure; ab initio calculations; DFT calculations;

D O I：

10.1016/j.molstruc.2006.06.030

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：

Ab initio calculations using the MP2/cc-pVTZ basis set do an excellent job of predicting the inversion barrier (247 vs. 232 cm(-1)) and dihedral angle (26 degrees) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d(0), d(1), d(4), and d(8) isotopomers. They have also allowed the reassignments of several of the vibrational frequencies. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：46 / 57

页数：12

共 23 条

[1] THE PUCKERING INVERSION BARRIER AND VIBRATIONAL-SPECTRUM OF CYCLOPENTENE - A SCALED QUANTUM-MECHANICAL FORCE-FIELD ALGORITHM [J].

ALLEN, WD ;

CSASZAR, AG ;

HORNER, DA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (17) :6834-6849

[2] Infrared and ab initio study of the relative stability and geometry of the 3-fluoropropene-hydrogen chloride van der Waals complexes [J].

Arp, Z ;

Herrebout, WA ;

Laane, J ;

van der Veken, BJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (22) :5222-5229

[3] Vibrational spectra, ab initio calculations, and conformations of bicyclo[3.3.0]oct-1,5-ene [J].

Autrey, D ;

Haller, K ;

Laane, J ;

Mlynek, C ;

Hopf, H .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (03) :403-408

[4] Vibrational spectra and DFT calculations of tetralin and 1,4-benzodioxan [J].

Autrey, D ;

Yang, J ;

Laane, J .

JOURNAL OF MOLECULAR STRUCTURE, 2003, 661 :23-32

[5] Far-infrared spectra, ab initio calculations, and the ring-puckering potential energy function of 2,3-dihydrofuran [J].

Autrey, D ;

Laane, J .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (28) :6894-6899

[6] TWO-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE RING PUCKERING AND RING TWISTING OF CYCLOPENTENE-D0, CYCLOPENTENE-1-D1, CYCLOPENTENE-1,2,3,3-D4, AND CYCLOPENTENE-D8 [J].

BAUMAN, LE ;

KILLOUGH, PM ;

COOKE, JM ;

VILLARREAL, JR ;

LAANE, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (11) :2000-2006

[7] VIBRATION-ROTATION INTERACTION IN MICROWAVE SPECTRUM OF CYCLOPENTENE [J].

BUTCHER, SS ;

COSTAIN, CC .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1965, 15 (01) :40-&

[8]

CHAO TH, 1972, CHEM PHYS LETT, V14, P595, DOI 10.1016/0009-2614(72)87215-4

[9]

Davis M. I., 1970, J PHYS CHEM, V74, P529

[10] SEMIEMPIRICAL AND ABINITIO CALCULATIONS ON CYCLOPENTENE RING PUCKERING [J].

DEALTI, G ;

DECLEVA, P .

JOURNAL OF MOLECULAR STRUCTURE, 1977, 41 (02) :299-304

← 1 2 3 →