Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde

Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde

A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level...

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Bibliographic Details
Main Authors: Abdulrahman I. Almansour, Adel A. El-Azhary, Usama Karama, Mohammed H. Jaafar, Turki M. Al-Turki, Abdulla A. Al-Kahtani
Format: Article
Language:English
Published: MDPI AG 2011-08-01
Series:Molecules
Subjects:
ab initio
conformational analysis
IR
DFT
cycloaddition
naphthancene
Online Access:http://www.mdpi.com/1420-3049/16/8/6741/

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http://www.mdpi.com/1420-3049/16/8/6741/

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