The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights

Coelho J.V.; Freitas M.P.; Ramalho T.C.; Martins C.R.; Bitencourt M.; Cormanich R.A.; Tormena C.F.; Rittner R.

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The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights

机译：2-溴环己酮的红外羰基拉伸强度的案例：构象和分子间相互作用的见解

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The infrared spectrum of 2-bromocyclohexanone in the vapor phase was obtained for the first time, and the ν_(CO) intensity for the more polar equatorial conformer was surprisingly found to be higher than for the axial form, suggesting its larger population, opposite to calculations. Theoretical data for dimeric models showed that attractive intermolecular interactions in the equatorial-equatorial dimer are dominant, but this is not enough to explain the spectroscopic behavior, since the axial-axial dimer remains more stable. The higher CO molar absorptivity in the equatorial form is therefore invoked to explain its more intense CO band, as confirmed by charge calculations.

机译：首次获得了气相中2-溴环己酮的红外光谱，令人惊讶地发现，极性更大的赤道构象异构体的ν_（CO）强度高于轴向形式，表明其较大的种群，与计算。二聚体模型的理论数据表明，在赤道-赤道二聚体中有吸引力的分子间相互作用是主要的，但这不足以解释光谱行为，因为轴向-轴向二聚体保持更稳定。如电荷计算所证实的，因此调用了赤道形式的较高的CO摩尔吸收率来解释其更强的CO带。

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《Chemical Physics Letters》 |2010年第3期|共5页
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Coelho J.V.; Freitas M.P.; Ramalho T.C.; Martins C.R.; Bitencourt M.; Cormanich R.A.; Tormena C.F.; Rittner R.;
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1. The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights [J] . Coelho J.V., Freitas M.P., Ramalho T.C., Chemical Physics Letters . 2010,第1a3期

机译：2-溴环己酮的红外羰基拉伸强度的案例：构象和分子间相互作用的见解
2. Intra- and Intermolecular Charge Fluxes Induced by the OH Stretching Mode of Water and Their Effects on the Infrared Intensities and Intermolecular Vibrational Coupling [J] . Hajime Torii The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2010,第42期

机译：水的OH拉伸模式诱导的分子内和分子间电荷通量及其对红外强度和分子间振动耦合的影响
3. Intra- and Intermolecular Charge Fluxes Induced by the OH Stretching Mode of Water and Their Effects on the Infrared Intensities and Intermolecular Vibrational Coupling [J] . Hajime Torii The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2010,第42期

机译：水的OH拉伸模式诱导的分子内和分子间电荷通量及其对红外强度和分子间振动耦合的影响
4. Molecular Packing in Organic Crystals: Interplay between a Molecule’s Conformation and Its Intermolecular Interactions [C] . Sihui Long, Alessandra Mattei, Tonglei Li Proceedings of international symposium on crystal engineering and drug delivery system 2009 . 2009

机译：有机晶体中的分子堆积：分子构象与其分子间相互作用的相互作用
5. Polyaniline: Intermolecular interactions, molecular conformation and morphology. [D] . Zheng, Weigong. 1997

机译：聚苯胺：分子间相互作用，分子构象和形态。
6. Components of the carbonyl stretching band in the infrared spectra of hydrated 12-diacylglycerolipid bilayers: a reevaluation. [O] . R. N. Lewis, R. N. McElhaney, W. Pohle, 1994

机译：水合12-二酰基甘油甘油双层的红外光谱中羰基拉伸带的成分：重新评估。
7. Carbonyl–carbonyl interactions stabilize the partially allowed Ramachandran conformations of asparagine and aspartic acid [O] . Charlotte M. Deane, Frank H. Allen, Robin Taylor, 1999

机译：羰基 - 羰基相互作用稳定了天冬酰胺和天冬氨酸的部分允许的Ramachandran构象

The case of infrared carbonyl stretching intensities of 2-bromocyclohexanone: Conformational and intermolecular interaction insights

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