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Ab Initio MO Analysis of the Excited Electronic States of High‐Spin Quintet 2‐Methylphenylene‐1,3‐dinitrene
Author(s) -
Sugisaki Kenji,
Toyota Kazuo,
Sato Kazunobu,
Shiomi Daisuke,
Takui Takeji
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200502695
Subject(s) - excited state , ab initio , spin (aerodynamics) , atomic physics , materials science , condensed matter physics , physics , molecular physics , quantum mechanics , thermodynamics
The concept of orbital correlations between the benzene skeleton and the nitrene moieties of 2‐methylphenylene‐1,3‐dinitrene was used to interpret the energy levels and characters of the excited electronic states of this typical high‐spin quintet molecule by high‐level ab initio MO calculations. Thus, the UV/Vis absorption spectrum of this dinitrene was assigned theoretically for the first time (see stick spectrum in the picture).