TY - JOUR
T1 - Hydrogen-atom abstractions
T2 - A semi-empirical approach to reaction energetics, bond lengths and bond-orders
AU - Pais, Alberto A.C.C.
AU - Arnaut, Luis G.
AU - Formosinho, Sebastião J.
PY - 1998/12
Y1 - 1998/12
N2 - We propose the use of the Intersecting-State Model (ISM) to estimate activation barriers and reactive bond distances for reactions involving the transfer of hydrogen atoms. The method is used in a variety of systems with transition states of the (H)C-H-C(H), N-H-C(H), O-H-C(H), S-H C(H), Si-H-C, Si-H-Si, Sn-H-C and Ge-H-C types. Hydrogen abstractions by halogen atoms are also investigated. Results are compared with available experimental, semi-empirical or ab initio data. Other transition state types (such as O-H-O) which cannot be properly rationalized in the light of an elementary bond-breaking/bond-forming process are also analyzed.
AB - We propose the use of the Intersecting-State Model (ISM) to estimate activation barriers and reactive bond distances for reactions involving the transfer of hydrogen atoms. The method is used in a variety of systems with transition states of the (H)C-H-C(H), N-H-C(H), O-H-C(H), S-H C(H), Si-H-C, Si-H-Si, Sn-H-C and Ge-H-C types. Hydrogen abstractions by halogen atoms are also investigated. Results are compared with available experimental, semi-empirical or ab initio data. Other transition state types (such as O-H-O) which cannot be properly rationalized in the light of an elementary bond-breaking/bond-forming process are also analyzed.
UR - https://www.scopus.com/pages/publications/0001657725
U2 - 10.1039/a807265e
DO - 10.1039/a807265e
M3 - Article
AN - SCOPUS:0001657725
SN - 0300-9580
SP - 2577
EP - 2584
JO - Journal of the Chemical Society. Perkin Transactions 2
JF - Journal of the Chemical Society. Perkin Transactions 2
IS - 12
ER -