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Quantum chemical Studies on Silacyclohexane Carbaldehyde Compounds(PDF)

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
1997年06期
Page:
29-32
Research Field:
Publishing date:

Info

Title:
Quantum chemical Studies on Silacyclohexane Carbaldehyde Compounds
Author(s):
Yi Xinghuan Gong Xuedong  Yi Xuefeng  Xiao Heming
School of Chemical Engineering, NUST , Nanjing 210094
Keywords:
molecular orbit al theory molecular geomet ry heat of f ormat ion s ilacyclohexane carbaldehyde compounds
PACS:
O641.12
DOI:
-
Abstract:
AM1 and PM3 Semi-empirical MO calculat ions have been performed t o study 6 silacyclohex ane carbaldehyde compounds . T he full opt imized geometries, net charges on at oms , Wiberg bond order, front ier orbit al energy diff erences, heat s of formation, dipole moment s and first ionization potent ials are obtained. T he calculated result s of AM1 and PM 3 methods are similar t o each other and are dis cuss ed relat ing t o organic elect ronic theory.

References:

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Memo

Memo:
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Last Update: 2013-03-29