Hydrogen bonds theoretical calculation

Scheiner S 1997 Hydrogen Bonding A Theoretical Perspective (New York Oxford) A survey of research on hydrogen bonding with emphasis on tiieoretical calculations. 1994 van der Waals molecules Chem. Rev. 94 1721... 

Bases stacked rather than hydrogen bonded have also been studied with quantum chemical methods [182, 244-247]. The nature of excited states in these systems has been debated and theoretical calculations are called to decide on the degree of excited state localization or delocalization, as well as the presence and energy of charge transfer states. The experimentally observed hypochromism of DNA compared to its individual bases has been known for decades [248], Accurate quantum chemical calculations are limited in these systems because of their increased size. Many of the reported studies have used TDDFT to calculate excited states of bases stacked with other bases [182, 244, 246, 247], However, one has to be cautious when us-... 

An alternative mechanism for double bond migration has recently been proposed by Smith (Fig. 2.12).113 It is based in part on theoretical calculations,114 in part on the recent surface science work suggesting that hydrogen occupies threefold hollows,115 and in part on the experimental observation that during hydrogenation an allylic deuterium moves 1-3 across the bottom of an adsorbed allylic system without being exchanged.116... 

Espinosa, E., C. Lecomte, N. E. Ghermani, J. Devemy, M. M. Rohmer, M. Benard, and E. Molins. 1996. Hydrogen Bonds First Quantitative Agreement between Electrostatic Potential Calculations from Experimental X-(X+N) and Theoretical Ab Initio SCF Models. J. Am Chem. Soc. 118, 2501. 

Pullman and co-workers49 performed theoretical calculations on lexitropsins, using empirical methods, and concluded that the binding of the drug to DNA is not only due to hydrogen bonding but also to electrostatic effects, mainly the interaction between the elec-... 

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