Rotationally resolved electronic spectra of 1,2-dimethoxybenzene and the 1,2-dimethoxybenzene-water complex.
Rotationally resolved electronic spectra of 1,2-dimethoxybenzene and the 1,2-dimethoxybenzene-water complex.
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1,2-二甲氧基苯和 1,2-二甲氧基苯-水络合物的旋转分辨电子光谱。
DOI：
10.1021/jp053254l
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
D. Pratt
中科院分区：
文献类型：
--
作者：
J. Yi;J. W. Ribblett;D. Pratt
本文对1，2-二甲氧基苯及其水合物的旋光拆分S(1)和S(0)的电子光谱进行了观察和归属。转动常数的计算结果表明，裸分子具有平面重原子结构，其基态和激发态均含有反式甲氧基。DMB的跃迁沿平分甲氧基的b轴极化，表明其S(1)态为(1)L(B)态。DMB的较高能带也沿b轴极化，并被初步指定为(1)L(B)态的不同振动模式。水的络合物起源出现在裸露分子起源的蓝色127厘米(-1)处。对DMB/H(2)O和DMB/D(2)O的高分辨光谱分析表明，水分子通过两个O-H…O氢键连接到两个电子态的甲氧基上。通过将这些光谱分裂成两个子带，揭示了结合水分子的隧穿运动。这项动议的潜在障碍已经确定。
Rotationally resolved S(1) <-- S(0) electronic spectra of 1,2-dimethoxybenzene (DMB) and its water complex have been observed and assigned. The derived values of the rotational constants show that the bare molecule has a planar heavy-atom structure with trans-disposed methoxy groups in its ground and excited electronic states. The transition of DMB is polarized along the b-axis bisecting the methoxy groups, demonstrating that its S(1) state is an (1)L(b) state. Higher energy bands of DMB are also polarized along the b-axis and have been tentatively assigned to different vibrational modes of the (1)L(b) state. The water complex origin appears 127 cm(-1) to the blue of the bare molecule origin. Analyses of the high resolution spectra of DMB/H(2)O and DMB/D(2)O suggest that the water molecule is attached via two O-H...O hydrogen bonds to the methoxy groups in both electronic states. A tunneling motion of the attached water molecule is revealed by a splitting of these spectra into two subbands. Potential barriers to this motion have been determined.