Computational studies of a series of closely related acenaphthopyrazine derivative
The novelty of the study is in the use of quantum computing analysis of acenaphthopyrazine derivatives using Density Functional Theory (DFT) with the B3LYP/6-31G(d,p) basis set. The research focused on intramolecular charge transfer (ICT) and its influence on non-linear optical (NLO) properties. The...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-10-01
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| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845924001284 |
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