The Watson-Crick hydrogen bonded pair formed by deoxyGuanosine and deoxyCytidine (GC) in chloroform has been analysed by classical Molecular Dynamics simulations, which shows the existence of several fairly stable solute/solvent hydrogen bonds. Time-Dependent Density Functional Theory (TD-DFT) calculations with M052X functional, including solvation effect by a mixed continuum/discrete model, show that solvent stabilizes G →C Charge Transfer excited states (CT^GC). The Proton Transfer (PT) processes that can occur in CT^GC have been mapped by TD-DFT combining State Specific and Linear Response implementations of the Polarizable Continuum Model. For the first time, the effect of explicit solute/solvent interactions on the PT is considered by studying models containing up to three CHCl₃ molecules. Our study shows that PT from the N1 atom of G to the N3 of C is exoergonic also in solution but, at variance with what observed in gas-phase, a stable minimum is predicted for CT^GC state in chloroform.

通过经典的分子动力学模拟分析了由脱氧瓜氨酸和脱氧胞苷（GC）在氯仿中形成的沃森-克里克氢键对，表明存在多个相当稳定的溶质/溶剂氢键。具有M052X功能的时变密度泛函理论（TD-DFT）计算，包括混合连续/离散模型的溶剂化作用，表明溶剂稳定了G→C电荷转移激发态（CT ^GC）。TD-DFT结合了极化连续体模型的特定于状态和线性响应的实现方式，绘制了CT ^GC中可能发生的质子转移（PT）过程。首次通过研究包含多达三个CHCl的模型来考虑显式溶质/溶剂相互作用对PT的影响_3个分子。我们的研究表明，在溶液中，从G的N1原子到C的N3的PT也是外能的，但与气相观察到的差异，氯仿中CT ^GC的状态预测为稳定的最小值。