重庆大学化学化工学院勾茜

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重庆大学化学化工学院勾茜
联系方式
电子邮箱：qian.gou@cqu.edu.cn
联系电话：023-65678913
通讯地址：重庆市沙坪坝区大学城南路重庆大学虎溪校区理科楼LC617
邮政编码：401331
研究方向
1.分子间弱相互作用研究
分子间非共价键相互作用在化学、物理过程中扮演着非常重要的角色，也是阐释生物学原理的关键。液体结构、溶剂化效应、分子晶体、物理吸附、超分子化学、生物大分子如DNA和蛋白的三位空间结构以及分子识别都取决于分子内及分子间的非共价键相互作用。本研究组主要采用傅里叶变换微波谱技术，结合理论计算方法，研究分子及分子配合物的转动光谱，以在分子水平获取其精确的几何结构、分子间/内弱键相互作用以及内部动力学过程等信息。这些研究结果可为研究大气化学、新药及新材料设计、生物大分子三维结构、分子自组装等提供理论依据。
2.星际分子实验室光谱研究
星际分子的发现打开了天文学一个丰富广阔的新领域：分子天体物理和分子天体化学，有助于人类了解星云及恒星的环境及演变过程，也是探索生命起源问题的一个重要方向。实验室转动光谱研究与实地射电望远镜观测到的转动跃迁谱线相结合，具有很高的分辨率和准确度，成为星际分子探测的重要方法。本研究组主要利用直流放电技术在线制备出潜在的星际分子，采用高分辨傅里叶变换微波谱技术，结合量子理论计算，进行详细的转动光谱研究，获得准确的光谱和结构参数，为进一步实现星际探测提供重要参考。
3.柔性分子构象行为研究
化合物生物活性本质上是其与受体间的非共价键相互作用过程，而分子构象行为信息的缺失，导致许多药物分子与受体作用模式的各种假设无法得以验证。分子水平上精确认识化合物构象行为是研究其构效关系的基础，也是从本质上认识卤化对化合物生理活性的影响机制的关键。本课题组主要针对分子构象行为的卤化效应，采用高分辨傅里叶变换技术，结合理论计算，从分子水平系统地研究卤化对柔性分子构象行为的影响机制，深入认识其卤化效应的本质，为发展相关理论计算方法提供可靠的实验数据，为理性地进行化合物设计提供重要参考。
代表性论文、专著和专利
1.        J. Chen, Y. Zheng, J. Wang, G. Feng, Z. Xia, Q. Gou*. Weak hydrogen bond topology in 1,1-difluoroethane dimer: a rotational study. J. Chem. Phys.2017, DOI: 10.1063/1.4994865.
2.        Q. Gou*, L. B. Favero, G. Feng, L. Evangelisti, C. Pérez, W. Caminati. Interactions between ketones and alcohols: rotational spectrum and internal dynamics of acetone-ethanol. Chem. Eur. J. 2017, 23, 11119-11125.
3.        G. Feng, Q. Gou*, L. Evangelisti, J.-U. Grabow, W. Caminati. Pulsed Jet Fourier Transform Microwave Spectroscopy of the BF3-CO Complex.J. Mol. Spectrosc. 2017, 335, 80-83.
4.        G. Feng, Q. Gou*, L. Evangelisti, W. Caminati*. Rotational Study of the Bimolecule Acetic Acid-Fluoroacetic Acid. Chem. Phys. Lett. 2017, 667, 154-157.
5.        L. Evangelisti, Q. Gou, G. Feng, W. Caminati, G. J. Mead, I. A. Finneran, P. B. Carroll, G. A. Blake. Conformation Equilibrium and Internal Dynamics in the iso-Propanol-Water Dimer. Phys. Chem. Chem. Phys. 2017,19, 568-573.
6.        Q. Gou, G. Feng, L. Evangelisti, W. Caminati. Rotational spectrum of tetrafluoromethane-ethylene oxide complex. J. Mol. Spectrosc. 2017, 335, 84-87.
7.        Q. Gou*, L. Spada, M. Vallejo-Lopez, S. Melandri, E. J. Cocinero, A. Lesarri, W. Caminati*. Intermolecular Hydrogen Bonding in 2-Fluoropyridine-Water. ChemistrySelect 2016, 1, 1273–1277.
8.        W. Caminati, L. Evangelisti, G. Feng, B. M. Giuliano, Q. Gou, S. Melandri, J.-U. Grabow. On the Cl×××C halogen bond: a rotational study of CF3Cl-CO.Phys. Chem. Chem. Phys., 2016, 18, 17851-17855.
9.        L. Spada, Q. Gou, Y. Geboes, W. A. Herrebout, S. Melandri, W. Caminati. A Rotational Study of Dimethyl Ether-Chlorotrifluoroethylene: A Lone Pair••• Interaction Links the Two Subunits. J. Phys. Chem. A 2016, 120, 4939-4943.
10.     L. Spada, Q. Gou, B. M. Giuliano, W. Caminati. Interactions between Carboxylic Acids and Heteroaromatics: A Rotational Study of Formic Acid-Pyridine.J. Phys. Chem. A 2016, 120, 5094-5098.
11.     G. Feng, Q. Gou, L. Evangelisti, L. Spada, S. Blanco, W. Caminati. Hydrated forms of fluoroacetic acid: a rotational study. Phys. Chem. Chem. Phys.2016, 18, 23651-23656.
12.     C. K. Calabrese, Q. Gou, L. Spada, A. Maris, W. Caminati, S. Melandri. Effects of Fluorine Substitution on the Microsolvation of Aromatic Amines: The Microwave Spectrum of 3-Fluoropyridine-Water. J. Phys. Chem. A 2016, 120, 5163-5168.
13.     C. Calabrese, Q. Gou, A. Maris, S. Melandri, W. Caminati. Conformational Equilibrium and Internal Dynamics of E-Anethole: A Rotational Study. J. Phys. Chem. B 2016, 120, 6587-6591.
14.     C. Calabrese, Q. Gou, A. Maris, W. Caminati, S. Melandri. Probing the Lone Pair···π-Hole Interaction in Perfluorinated Heteroaromatic Rings: The Rotational Spectrum of Pentafluoropyridine·Water. J. Phys. Chem. Lett. 2016, 7, 1513-1517.
15.     L. Evangelisti, Q. Gou, G. Feng, W. Caminati. The Rotational Spectrum of CF3Cl-Ar. Chem. Phys. Lett. 2016, 653, 1-4.
16.     Q. Gou, G. Feng, L. Evangelisti, M. Vallejo-López, L. Spada, A. Lesarri, E. J. Cocinero, W. Caminati. Internal dynamics in halogen bonded adducts: a rotational study of chlorotrifluoromethane – formaldehyde.Chem. Eur. J.2015,21, 4148–4152.
17.     Q. Gou, L. Spada, J. C. Lopez, J.-U. Grabow, W. Caminati. Chloromethane-Water Adduct: Rotational Spectrum, Weak Hydrogen Bonds, and Internal Dynamics. Chem. Asian. J. 2015, 10, 1198-1203.
18.   Q. Gou, L. Spada, Y. Geboes, W. A. Herrebout, S. Melandri, W. Caminati. N Lone-pair···π Interaction: A Rotational Study of Chlorotrifluoroethylene···Ammonia. Phys. Chem. Chem. Phys. 2015, 17, 7694-7698.
19.     A. Vigorito, Q. Gou, C. Calabrese, S. Melandri, A. Maris, W. Caminati. How CO2 Interacts with Carboxylic Acids: A Rotational Study of Formic Acid-CO2. Chem PhysChem. 2015, 16, 2961-2967.
20.     L. Spada, Q. Gou, S. Tang, W. Caminati. Weak hydrogen bonds in adducts between freons: the rotational study of CH2F2-CH2ClF. New J. Chem.2015, 39, 2296-2299.
21.     L. Evangelisti, G. Feng, Q. Gou, G. Guidetti, W. Caminati. Average orientation of water in CH2F2···H2O from the 17O quadrupole effects in the rotational spectrum of CH2F2···H217O. Spectrochim. Acta Part A 2015, 136, 64–67.
22.   Q. Gou, L. Spada, E. J. Cocinero, W. Caminati. Halogen-Halogen Links and Internal Dynamics in Adducts of Freons, J. Phys. Chem. Lett. 2014, 5, 1591–1595.
23.   Q. Gou, G. Feng, L. Evangelisti, M. Vallejo-López, L. Spada, A. Lesarri, E. J. Cocinero, W. Caminati. How water interacts with halogenated anesthetics: the rotational spectrum of isoflurane-water.Chem. Eur. J. 2014, 20, 1980-1984.
24.   Q. Gou, L. Spada, M. Vallejo-López, Z. Kisiel, W. Caminati. Interactions between freons: a rotational study of CH2F2-CH2Cl2, Chem. Asian. J. 2014, 9, 1032-1038. (亮点文章)
25.   Q. Gou, L. Spada, M. Vallejo-López, A. Lesarri, E. J. Cocinero, W. Caminati. Interactions between alkanes and aromatic molecules: a rotational study of pyridine – methane. Phys. Chem. Chem. Phys. 2014, 16, 13041-13046. (封面亮点文章)
26.     Q. Gou, G. Feng, L. Evangelisti, W. Caminati. Conformational Equilibria and Large‐Amplitude Motions in Dimers of Carboxylic Acids: Rotational Spectrum of Acetic Acid–Difluoroacetic Acid. Chem PhysChem. 2014, 15, 2977-2984.
27.     Q. Gou, L. Spada, M. Vallejo-López, L. Kang, S. E. Novick, W. Caminati. Fluorination Effects on the Shapes of Complexes of Water with Ethers: A Rotational Study of Trifluoroanisole-Water. J. Phys. Chem. A 2014, 118, 1047-1051.
28.     Q. Gou, G. Feng, L. Evangelisti, W. Caminati. Interaction between Freons and Amines: The C−H···N Weak Hydrogen Bond in Quinuclidine−Trifluoromethane. J. Phys. Chem. A 2014, 118, 737-740.
29.     Q. Gou, L. B. Favero, S. S. Bahamyirou, Z. Xia, W. Caminati. Interactions between Carboxylic Acids and Aldehydes: A Rotational Study of HCOOH-CH2O. J. Phys. Chem. A 2014, 118, 10738-10741.
30.   Q. Gou, G. Feng, L. Evangelisti, W. Caminati. Conformers of dimers of carboxylic acids in the gas phase: A rotational study of difluoroacetic acid-formic acid. Chem. Phys. Lett. 2014, 591, 301-305.
31.   Q. Gou, L. Evangelisti, G. Feng, G. Guidetti, W. Caminati. Effective orientation of water in 1,4-dioxane···water: the rotational spectrum of the H217O isotopologue. Mol. Phys. 2014, 112, 2419-2423.
32.   G. Feng, Q. Gou, L. Evangelisti, W. Caminati. Frontiers in Rotational Spectroscopy: Shapes and Tunneling Dynamics of the Four Conformers of the Acrylic Acid-Difluoroacetic Acid Addct. Angew. Chem. Int. Ed. 2014, 53, 530-534.
33.   G. Feng, Q. Gou, L. Evangelisti, M. Vallejo López, A. Lesarri, E. J. Cocinero, W. Caminati. Competition between weak hydrogen bonds: rotational study reveals C-H···Cl is preferred to C-H···F in CH2ClF-H2CO. Phys. Chem. Chem. Phys. 2014, 16, 12261-12265.
34.     L. Evangelisti, B. Velino, G. Feng, Q. Gou, W. Caminati. Adducts of alcohols with ketones: a rotational study of the molecular complex Ethylalcohol-Cyclobutanone. J. Mol. Spectrosc. 2014, 299, 38-42.
35.     L. Evangelisti, G. Feng, Q. Gou, W. Caminati. The Rotational Spectrum of Formic Acid···Fluoroacetic Acid. J. Mol. Spectrosc. 2014, 299, 1-5.
36.     L. Kang, S. E. Novick, Q. Gou, L. Spada, M. Vallejo-López, W. Caminati. The shape of trifluoromethoxybenzene. J. Mol. Spectrosc. 2014, 297, 32-34.
37.     L. Evangelisti, G. Feng, Q. Gou, J.-U. Grabow, W. Caminati. Halogen Bond and Free Internal Rotation: The Microwave Spectrum of CF3Cl-Dimethylether. J. Phys. Chem. A 2014, 118, 579–582.
38.     L. Spada, Q. Gou, M. Vallejo-López, A. Lesarri, E. J. Cocinero, W. Caminati. Weak C-H···N and C-H···F hydrogen bonds and internal rotation in pyridine-CH3F. Phys. Chem. Chem. Phys. 2014, 16, 2149-2153.
39.     M. Vallejo-López, L. Spada, Q. Gou, A. Lesarri, E. J. Cocinero, W. Caminati. Interactions between freons and aromatic molecules: the rotational spectrum of pyridine-difluoromethane, Chem. Phys. Lett. 2014, 591, 216-219.
40.   Q. Gou, G. Feng, L. Evangelisti, W. Caminati, Lone-Pair···π Interaction: A Rotational Study of the Chlorotrifluoroethylene–Water Adduct. Angew. Chem. Int. Ed. 2013, 52, 11888-11891.
41.   Q. Gou, G. Feng, L. Evangelisti, W. Caminati. Conformational Equilibria in Bimolecules of Carboxylic Acids: A Rotational Study of Fluoroacetic Acid–Acrylic Acid. J. Phys. Chem. Lett.2013, 4, 2838–2842.
42.   Q. Gou, G. Feng, L. Evangelisti, M. Vallejo López, A. Lesarri, E. J. Cocinero, W. Caminati. Non Bonding Interactions and internal dynamics in CH2F2…H2CO. A rotational and model calculations study. Phys. Chem. Chem. Phys. 2013, 15, 6714-6718.
43.     Q. Gou, G. Feng, L. Evangelisti, W. Caminati. A Rotational Study of cis and trans Acrylic Acid-Trifluoroacetic Acid. J. Phys. Chem. A 2013, 117, 13500-13503.
44.     Q. Gou, G. Feng, L. Evangelisti, D. Loru, J. L. Alonso, J. C. López, W. Caminati. Ubbelohde Effect within Weak C−H···π Hydrogen Bonds: the Rotational Spectrum of Benzene−DCF3. J. Phys. Chem. A 2013, 117, 13531-13534.
45.     L. Evangelisti, Q. Gou, G. Feng, W. Caminati. Effects of ring fluorination on the transient atropisomerism of benzyl alcohol: the rotational spectrum of 3,4-difluorobenzyl alcohol. Mol. Phys. 2013, 111, 1994-1998.
46.     L. Evangelisti, Q. Gou, L. Spada, G. Feng, W. Caminati. Conformational Analysis of 1,4-Butanediol: A Microwave Spectroscopy Study. Chem. Phys. Lett.2013, 556, 55-58.
47.     G. Feng, Q. Gou, L. Evangelisti, Z. Xia, W. Caminati. Conformational Equilibria in Carboxylic Acid Bimolecules: A Rotational Study of Acrylic Acid-Formic Acid. Phys. Chem. Chem. Phys. 2013, 15, 2917-2922.
48.     Q. Gou, G. Feng, L. Evangelisti, A. Maris, M. Marcini, B. Velino, W. Caminati. Rotational Spectrum and Internal Dynamics of Tetrahydrofuran-Krypton. ChemPhysChem 2012, 13, 221-225.
49.     L. Evangelisti, G. Feng, Q. Gou, W. Caminati. Rotational Spectrum of 2,5-Diflurobenzyl Alcohol. J. Mol. Struct. 2012, 1023, 15-17.
50.     L. Evangelisti, G. Feng, Q. Gou, G. Gloria, W. Caminati. Orientation of the Water Moiety in CF4-H2O. J. Mol. Spectrosc. 2012, 282, 39-41.