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

Abdulaziz A. Al-Saadi; Jaan Laane

doi:10.1016/j.molstruc.2006.06.030

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

Abdulaziz A. Al-Saadi
, Jaan Laane^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Abstract

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°) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d₀, d₁, d₄, and d₈ isotopomers. They have also allowed the reassignments of several of the vibrational frequencies.

Original language	English
Pages (from-to)	46-57
Number of pages	12
Journal	Journal of Molecular Structure
Volume	830
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2006.06.030
State	Published - 30 Mar 2007
Externally published	Yes

Bibliographical note

Funding Information:
The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support.

Keywords

Ab initio calculations
Cyclopentene
DFT calculations
Structure
Vibrational spectra

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1016/j.molstruc.2006.06.030

Cite this

@article{229245afcc4446e79bb3abe86ae4b492,

title = "Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers",

abstract = "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°) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d0, d1, d4, and d8 isotopomers. They have also allowed the reassignments of several of the vibrational frequencies.",

keywords = "Ab initio calculations, Cyclopentene, DFT calculations, Structure, Vibrational spectra",

author = "Al-Saadi, \{Abdulaziz A.\} and Jaan Laane",

note = "Funding Information: The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support. ",

year = "2007",

month = mar,

day = "30",

doi = "10.1016/j.molstruc.2006.06.030",

language = "English",

volume = "830",

pages = "46--57",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

number = "1-3",

}

TY - JOUR

T1 - Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

AU - Al-Saadi, Abdulaziz A.

AU - Laane, Jaan

N1 - Funding Information: The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support.

PY - 2007/3/30

Y1 - 2007/3/30

N2 - 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°) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d0, d1, d4, and d8 isotopomers. They have also allowed the reassignments of several of the vibrational frequencies.

AB - 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°) of cyclopentene. DFT calculations also do an excellent job of predicting the vibrational frequencies of the d0, d1, d4, and d8 isotopomers. They have also allowed the reassignments of several of the vibrational frequencies.

KW - Ab initio calculations

KW - Cyclopentene

KW - DFT calculations

KW - Structure

KW - Vibrational spectra

UR - https://www.scopus.com/pages/publications/33846804199

U2 - 10.1016/j.molstruc.2006.06.030

DO - 10.1016/j.molstruc.2006.06.030

M3 - Article

AN - SCOPUS:33846804199

SN - 0022-2860

VL - 830

SP - 46

EP - 57

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this