Mono and di-substituted ammonia borane: A computational study
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- 作者：Mahadevappa Naganathappaa ; Tahemina Qureshib ; Ajay Chaudharic ; ajaychau5@yahoo.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Ammonia borane ; Vibrational spectrum ; Electronic absorption spectrum ; Hyperpolarizability
- 刊名：Journal of Molecular Liquids
- 出版年：2015
- 出版时间：November 2015
- 年：2015
- 卷：211
- 期：Complete
- 页码：776-783
- 全文大小：1062 K
文摘
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Electronic transitions for the mono and disubstituted ammonia boranes are σ → σ* transitions.
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The first hyperpolarizability gets enhanced upon mono as well as disubstitution in ammonia borane.
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Mono and disubstituted ammonia boranes are not good second order NLO materials.