期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 120, 期 4-6, 页码 385-393出版社
SPRINGER
DOI: 10.1007/s00214-008-0416-9
关键词
non covalent interactions; synergistic effects; stacking; C-H/pi interaction
资金
- ICREA Funding Source: Custom
In this manuscript we report high level ab initio calculations [RI-MP2(full)/aug-cc-pVDZ] and experimental evidence that demonstrate that important synergistic effects between two relevant non covalent interactions that are omnipresent in biological systems, i.e., pi-pi and X-H/pi interactions (X = C,N,O), occur when the interactions coexist in the same complex. In particular, we study how the pi-pi interaction influences the X-H/pi interaction and vice versa by computing the genuine non additivity energies of the ternary X-H/pi-pi complexes.
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