Title of article :
Carbenes and nitrenes. An overview
Author/Authors :
Shainyan، نويسنده , , Bagrat A. and Kuzmin، نويسنده , , Anton V. and Moskalik، نويسنده , , Mikhail Yu.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Abstract :
A brief survey of the structure, methods of generation and reactivity of the singlet and triplet carbenes and nitrenes is given. The DFT and CCSD(T) calculations of the singlet–triplet energy gap ΔEST for a large number of differently substituted carbenes and nitrenes are performed and the dependence of ΔEST on the substituent(s) at the sextet center is discussed.
Keywords :
Carbenes , DFT , CCSD , Nitrenes , Singlet triplet energy gap , CCSDT
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry