Search

Your search keyword '"Bauzá, Antonio"' showing total 1 results
Start Over Author "Bauzá, Antonio" Topic dft calculations Journal chempluschem
1 results on '"Bauzá, Antonio"'

1. Intramolecular Noncovalent Carbon Bonding Interaction Stabilizes the cis Conformation in Acylhydrazones.

Author

Naseer, Muhammad Moazzam, Hussain, Majid, Bauzá, Antonio, Lo, Kong Mun, and Frontera, Antonio

Subjects
INTERMOLECULAR interactions, ACYL compounds, HYDRAZONES, CHEMICAL bonds, DENSITY functional theory
Abstract

Abstract: Noncovalent carbon bonding, a recently explored σ‐hole interaction, was hitherto supposed to be a weak and structure‐guided interaction. Here, its role in the intramolecular stabilization of the cis conformation of the amide moiety in acylhydrazones is described. The calculations reveal an electron donation from the lone pair of the nitrogen atom to the empty antibonding C−N orbital [LP(N)→BD*(C−N)] with a concomitant stabilization energy of E(2)=1.2 kcal mol−1. [ABSTRACT FROM AUTHOR]

Published
2018
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results