Structural and Spectroscopic Properties of Mg−Bacteriochlorin and Methyl Bacteriochlorophyllidesa,b,g, andhStudied by Semiempirical, ab Initio, and Density Functional Molecular Orbital Methods

6533b873fe1ef96bd12d5584

RESEARCH PRODUCT

Structural and Spectroscopic Properties of Mg−Bacteriochlorin and Methyl Bacteriochlorophyllidesa,b,g, andhStudied by Semiempirical, ab Initio, and Density Functional Molecular Orbital Methods

subject

Chemistry Computational chemistry Ab initio Molecular orbital Physical and Theoretical Chemistry

description

Ab initio HF/6-31G* and density functional B3LYP/6-31G* methods have been used to calculate fully optimized structures of methyl bacteriochlorophyllides a, b, g, and h and magnesium-bacteriochlorin...

year	journal	country	edition	language
2004-06-16	The Journal of Physical Chemistry A

https://doi.org/10.1021/jp0309771

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