Research Article
Nearest-Neighbor Interactions and Their Influence on the Structural Aspects of Dipeptides
Table 8
HOMO and LUMO energies (eV) and their energy gaps for the dipeptides at B3LYP/6-311++G(d,p) level in gas and aqueous phase.
| Dipeptides | Phases | HOMO | LUMO | Energy gap |
| Sec-Val | Aqueous | −6.3680 | −0.5935 | 5.7745 | Gas | −6.0967 | −0.8778 | 5.2189 | Sec-Leu | Aqueous | −6.3699 | −0.6171 | 5.7527 | Gas | −6.0828 | −0.8694 | 5.2134 | Sec-Asp | Aqueous | −6.3840 | −0.8936 | 5.4904 | Gas | −6.1067 | −0.9009 | 5.2058 | Sec-Ser | Aqueous | −6.3832 | −0.8111 | 5.5721 | Gas | −6.1454 | −0.9532 | 5.1922 | Sec-Gln | Aqueous | −6.3786 | −0.6713 | 5.7073 | Gas | −6.0784 | −0.8266 | 5.2518 | Sec-His | Aqueous | −6.3826 | −0.9107 | 5.4719 | Gas | −6.1884 | −1.0266 | 5.1617 | Sec-Pyl | Aqueous | −6.3696 | −0.6525 | 5.7171 | Gas | −6.0512 | −0.7981 | 5.2532 |
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