Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones: Application of Theory and Experiment to Calphostin C | Zendy

Anindya Datta | Zendy; Pradipta Bandyopadhyay | Zendy; Jin Wen | Zendy; Jacob W. Petrich | Zendy; Mark S. Gordon | Zendy

Open Access

Coupling of Large-Amplitude Side Chain Motions to the Excited-State H-Atom Transfer of Perylene Quinones: Application of Theory and Experiment to Calphostin C

Author(s) -

Anindya Datta,

Pradipta Bandyopadhyay,

Jin Wen,

Jacob W. Petrich,

Mark S. Gordon

Publication year - 2001

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp0035941

Subject(s) - chemistry , excited state , ab initio , intramolecular force , atom (system on chip) , molecular physics , atomic physics , potential energy surface , coupling (piping) , ground state , ab initio quantum chemistry methods , perylene , molecule , physics , stereochemistry , mechanical engineering , organic chemistry , computer science , engineering , embedded system

The excited-state intramolecular H-atom transfer reactions of hypocrellins B and A are compared with those of calphostin C. On the basis of the results of transient absorption measurements and ab initio quantum mechanical calculations, it is concluded that large-amplitude conformational changes are coupled to the H-atom transfer in calphostin C, just as they are in hypocrellins A and B. The calculations on this very large molecule with a very complex ground electronic state potential energy surface were made possible by the use of highly scalable electronic structure theory codes on large parallel computers.

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