NDLI: Natural bond orbital population analysis of para-substituted O-nitrosyl carboxylate compounds

Content Provider	Springer Nature Link
Author	Xiao Hong, Li Qing Dong, Chen Xian Zhou, Zhang
Copyright Year	2009
Abstract	Theoretical study of several para-substituted O-nitrosyl carboxylate compounds has been performed using density functional B3LYP method with 6-31G(d,p) basis set. Geometries obtained from DFT calculation were used to perform natural bond orbital analysis. It is noted that weakness in the O$_{3}$–N$_{2}$ sigma bond is due to $$ n_{{{\text{O}}_{1} }} \to \sigma_{{{\text{O}}_{3} - {\text{N}}_{2} }}^{} $$ delocalization and is responsible for the longer O$_{3}$–N$_{2}$ bond lengths in para-substituted O-nitrosyl carboxylate compounds. It is also noted that decreased occupancy of the localized $$ \sigma_{{{\text{O}}_{3} --{\text{N}}_{2} }} $$ orbital in the idealized Lewis structure, or increased occupancy of $$ \sigma_{{{\text{O}}_{3} - {\text{N}}_{2} }}^{} $$ of the non-Lewis orbital, and their subsequent impact on molecular stability and geometry (bond lengths) are related with the resulting p character of the corresponding sulfur natural hybrid orbital of $$ \sigma_{{{\text{O}}_{3} --{\text{N}}_{2} }} $$ bond orbital. In addition, the charge transfer energy decreases with the increase of the Hammett constants of substituent groups and the partial charges distribution on the skeletal atoms may approve anticipating that the electrostatic repulsion or attraction between atoms can give a significant contribution to the intra- and intermolecular interaction.
Starting Page	1043
Ending Page	1048
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	20
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2009-09-02
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Natural bond orbital Para-substituted O-nitrosyl carboxylate compounds Second order delocalization energies Natural hybrid Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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