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Research of the substituent effect on non-linear optical properties of bis (difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives: Molecular simulation analyses
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Modelling studies of bis(difluoroboron)-1,2-bis( (1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives were completed at M06-2X/6-31+G(d) level in vacuo. Structural properties (geometric structure, bond lengths and ...