Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: A comparison of B3LYP and CAM-B3LYP
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- 作者：Balá ; zs Komjá ; tia ; bkomjati@mail.bme.hu" class="auth_mail" title="E-mail the corresponding author ; Á ; kos Uraib ; Sá ; ndor Hosztafib ; Jó ; zsef Kö ; kö ; sib ; Benjá ; min Ková ; tsa ; Jó ; zsef Nagya ; Pé ; ter Horvá ; thb
- 关键词：Circular dichroism ; Density functional theory ; Substituent effect ; Nitro group ; Absolute configuration determination ; Charge transfer ; CAM-B3LYP
- 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- 出版年：2016
- 出版时间：15 February 2016
- 年：2016
- 卷：155
- 期：Complete
- 页码：95-102
- 全文大小：1334 K
文摘
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Aromatic nitro compounds were studied with chiroptical and quantum chemical methods.
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Fragment population analysis was used to study long range interactions.
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CAM-B3LYP provides better ECD spectra prediction than B3LYP.