Premium
Normal Coordinate Analysis in Cartesian Space I. Planar Symmetric X n Molecules
Author(s) -
Ting ChenHanson
Publication year - 1973
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.197300020
Subject(s) - chemistry , annulene , cartesian coordinate system , excited state , planar , molecule , space (punctuation) , computational chemistry , benzene , normal coordinates , normal mode , naphthalene , atomic physics , molecular physics , quantum mechanics , vibration , geometry , physics , mathematics , organic chemistry , linguistics , computer graphics (images) , philosophy , computer science
Normal coordinate analysis of X n type molecules can be carried out in the Cartesian space as well as in the internal space. Force constants in Cartesian coordinates for aromatic compounds belonging to D nh group are calculated. The force constants of benzene are evaluated from vibrational frequencies both in the ground state and the 1 B 1u excited state. The calculated frequencies of planar carbon vibration of annulene of any N are tabulated. The normal coordinates derived from the calculation of 10‐annulene are roughly the same of naphthalene derived more elaborated by Scherer. The normal modes in 10‐annulene are indeed good approximations to the ones in naphthalene. This conclusion is valid for the other aromatic compounds.