Citation: Chen-Fei SHEN, Zi-Zhong LIU, Hong-Xia LIU, Li-Nan HAN. Structures, Aromaticity and Raman Spectroscopy of Double Hanging Ring Molecules [(G_nH_n–1^m)(G_nH_n–1^m)] (G = C, Si, Ge; n = 3, 5, 6, 7, 8; m = +1, –1, 0, +1, +2)[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 214-228. doi: 10.14102/j.cnki.0254–5861.2011–2416 shu

Structures, Aromaticity and Raman Spectroscopy of Double Hanging Ring Molecules [(G_nH_n–1^m)(G_nH_n–1^m)] (G = C, Si, Ge; n = 3, 5, 6, 7, 8; m = +1, –1, 0, +1, +2)

a.
Chemistry and Environment Science College, Inner Mongolia Normal University, Inner Mongolia Key Laboratory of Green Catalysis, Hohhot, Inner Mongolia 010022, China
b.
School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China

Corresponding author: Zi-Zhong LIU, liuzz@imnu.edu.cn
Received Date: 18 April 2019
Accepted Date: 12 September 2019

Fund Project: the National Natural Science Foundation of China 21563023the Graduate Education Innovation Program funded Projects of Inner Mongolia S20161013506inner Mongolia Normal University Graduate Students' Research & Innovation Fund CXJJS16090

Figures(11)

Theoretical calculations of Double Hanging Ring Molecule (DHRM) [(G_nH_n–1^m)(G_nH_n–1^m)] (G = C, Si, Ge; n = 3, 5, 6, 7, 8; m = +1, –1, 0, +1, +2) were performed via Gaussian 09 with the method of Density Functional Theory (DFT). Geometrical optimization, Potential Energy surface Scan (PES), Degree of Aromaticity (DOA) and Nucleus Independent Chemical Shift (NICS) were computed to study the optimal structures and aromaticity of DHRMs. Ring Stretching Vibration Raman Spectroscopy (RSVRSF) was predicted to seek the relation between RSVRSF and aromaticity of DHRMs. The results show optimal structures of DHRMs[(G_nH_n–1^m)(G_nH_n–1^m)] (n = 3, 5~8); DA = 90° is the stable structure when n = 3, 7, 8; while n = 5 corresponds to DA = 30°, n = 6 corresponds to DA = 50°; the correlation between DOA and NICS of DHRMs is quadratic; the value of RSVRSF of DHRM approximates to its corresponding single ring molecule, which could act as characteristic frequency of ring molecule to identify its aromaticity; the correlation between RSVRSF and DOA is quadratic, and that between RSVRSF and NICS is linear.
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沈阳化工大学材料科学与工程学院沈阳 110142

Structures, Aromaticity and Raman Spectroscopy of Double Hanging Ring Molecules [(GnHn–1m)(GnHn–1m)] (G = C, Si, Ge; n = 3, 5, 6, 7, 8; m = +1, –1, 0, +1, +2)

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通讯作者: 陈斌, bchen63@163.com

Structures, Aromaticity and Raman Spectroscopy of Double Hanging Ring Molecules [(G_nH_n–1^m)(G_nH_n–1^m)] (G = C, Si, Ge; n = 3, 5, 6, 7, 8; m = +1, –1, 0, +1, +2)