Identification of the transition states in the inversion of 1,4-benzodiazepines with the ab initio replica path method

Journal of Physical Chemistry A

Volumn 112, Issue 7, 2008, Pages 1604-1611

  Lee, Yong Sok ^a   Pike, Victor W ^b   Hodoscek, Milan ^c,d  

^a NATIONAL INSTITUTES OF HEALTH   (United States)

^b NATIONAL INSTITUTE OF MENTAL HEALTH   (United States)

^c NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^d NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

INVERSION PATHS; SINGLE REACTION PATHS;

DENSITY FUNCTIONAL THEORY; OPTIMIZATION; REACTION KINETICS; VIBRATIONAL SPECTRA;

AMINES;

BENZODIAZEPINE DERIVATIVE; BZ 423; BZ-423; LIGAND; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ENERGY TRANSFER; QUANTUM THEORY; STEREOISOMERISM;

BENZODIAZEPINES; ENERGY TRANSFER; LIGANDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; STEREOISOMERISM;

EID: 39849088296     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp077738o     Document Type: Article

References (40)