Molecular structure and charge transfer contributions to nonlinear optical property of 2-Methyl-4-nitroaniline: A DFT study
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- 作者：G. Femina Jasminea ; M. Amalanathanb ; nathan.amalphysics@gmail.com" class="auth_mail" title="E-mail the corresponding author ; S. Dawn Dharma Royc
- 关键词：Charge transfer contribution ; DFT ; Polarizability ; Hyperpolarizabilities ; NBO ; HOMO-LUMO energy
- 刊名：Journal of Molecular Structure
- 出版年：2016
- 出版时间：15 May 2016
- 年：2016
- 卷：1112
- 期：Complete
- 页码：63-70
- 全文大小：1033 K
文摘
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DFT calculations have been performed on the NLO crystal 2-Methyl-4-Nitroaniline (2M4nA).
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Theoretical Calculation such as Optimized geometry, NBO, charge and Hyperpolarizabilities were calculated.
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The IR and Raman spectra of the compound were analyzed.
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The NLO activity of the crystal was confirmed by SHG analysis.
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HOMO and LUMO analysis were also performed by DFT approach.