Premium
Studies on the singlet and triplet states of unsaturated carbenes
Author(s) -
Yang Cao,
FuMing Tao,
YouLiang Wang
Publication year - 1986
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19860040211
Subject(s) - chemistry , singlet state , electronegativity , excited state , ground state , computational chemistry , singlet fission , quantum chemical , triplet state , spin states , spin (aerodynamics) , atomic physics , thermodynamics , molecule , inorganic chemistry , organic chemistry , physics
Quantum chemical calculations and studies have been made on the different spin states of unsaturated carbenes X 2 CC: and X 2 CCC: (XH, Li, F). The geometries and relative stabilities of these carbenes with various groups X have been outlined. The ground states of unsaturated carbenes are all singlet. The energy splittings between the ground states and first excited states Δ E ( 1 A 1 ‐ 3 B 1 ) are generally within the value of 60 kcal/mol and change greatly with the electronegativities of groups X, but little with the sizes of the cumulidenes. The equilibrium conformations of 1 A 1 and 3 B 1 are different.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom