Theoretical Study of Cystine-Based Cyclobisamides

Francesco Ferrante; Gianfranco La Manna

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Theoretical Study of Cystine-Based Cyclobisamides

机译：胱氨酸基环双酰胺的理论研究

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Nanotubular structures made of cystine-based cyclobisamides assembled by stacking through hydrogen bonding between amidic groups were recently synthesized. A quantum mechanical study at Hartree-Fock and DFT levels was performed on such monomers and dimers, and the obtained geometrical data were compared with the corresponding experimental values on the polymers. The electrostatic potential derived from the wave function seems to be a suitable tool for testing the ability to form hydrogen bonds and, as a consequence, for suggesting the synthesis of new nanotubes with different structural units providing efficient hydrogen-bonding stacking interactions.

机译：最近合成了由胱氨酸基环双酰胺制成的纳米管结构，该结构通过叠置通过酰胺基之间的氢键而组装。对此类单体和二聚体进行了Hartree-Fock和DFT级的量子力学研究，并将获得的几何数据与聚合物上的相应实验值进行了比较。从波函数得出的静电势似乎是测试氢键形成能力的合适工具，因此，它建议合成具有不同结构单元的新纳米管，从而提供有效的氢键堆叠作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第1期|共6页
作者
Francesco Ferrante; Gianfranco La Manna;
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中图分类物理化学（理论化学）、化学物理学;
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机译：胱氨酸基环双酰胺的理论研究
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Theoretical Study of Cystine-Based Cyclobisamides

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