C-PCM study of solvent influence on the ground and excited state structures of borazanaphthalene

In this research, the borazanaphthalene molecule is optimized at the ground state (S0), first singlet (S1), and triplet (T1) excited states using the M062X/6-311G(d,p) level of theory. The excited states were determined by the time-dependent DFT (TD-DFT) method. Excited energy values, polarity, and...

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Bibliographic Details

Published in:	Results in Chemistry
Main Authors:	Reza Ghiasi, Mohammad Nikbakht
Format:	Article
Language:	English
Published:	Elsevier 2025-09-01
Subjects:	Borazanaphthalene Solvent effect Excited state IR spectrum Raman spectrum Electronic spectrum
Online Access:	http://www.sciencedirect.com/science/article/pii/S2211715625006149