Conformation effects on the molecular orbitals of serine

doi:10.1088/1674-1056/20/3/033102

中国物理B ›› 2011, Vol. 20 ›› Issue (3): 33102-033102.doi: 10.1088/1674-1056/20/3/033102

Conformation effects on the molecular orbitals of serine

单旭¹, 王克栋², 马鹏飞²

(1)Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China; (2)Department of Physics, Key Laboratory of Photovoltaic Materials of Henan Province, Henan Normal University, Xinxiang 453007, China

收稿日期:2010-04-10 修回日期:2010-08-11 出版日期:2011-03-15 发布日期:2011-03-15
基金资助:
Project supported by the Doctoral Research Fund of Henan Normal University, China (Grant No. 525449).

Conformation effects on the molecular orbitals of serine

Wang Ke-Dong(王克栋)^a)^†,Ma Peng-Fei(马鹏飞)^a),and Shan Xu(单旭)^b)

^a Department of Physics, Key Laboratory of Photovoltaic Materials of Henan Province, Henan Normal University, Xinxiang 453007, China; ^b Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China

Received:2010-04-10 Revised:2010-08-11 Online:2011-03-15 Published:2011-03-15
Supported by:
Project supported by the Doctoral Research Fund of Henan Normal University, China (Grant No. 525449).

摘要/Abstract

摘要： This paper calculates the five most stable conformers of serine with Hartree--Fock theory, density functional theory (B3LYP), Moller--Plesset perturbation theory (MP4(SDQ)) and electron propagation theory with the 6-311++G(2d,2p) basis set. The calculated vertical ionization energies for the valence molecular orbitals of each conformer are in agreement with the experimental data, indicating that a range of molecular conformations would coexist in an equilibrium sample. Information of the five outer valence molecular orbitals for each conformer is explored in coordinate and momentum spaces using dual space analysis to investigate the conformational processes, which are generated from the global minimum conformer Ser1 by rotation of C₂--C₃ (Ser4), C₁--C₂ (Ser5) and C₁--O₂ (Ser2 and Ser3). Orbitals 28a, 27a and 26a are identified as the fingerprint orbitals for all the conformational processes.

关键词: serine conformers, vertical ionization energies, molecular orbital, momentum distribution

Abstract: This paper calculates the five most stable conformers of serine with Hartree–Fock theory, density functional theory (B3LYP), Møller–Plesset perturbation theory (MP4(SDQ)) and electron propagation theory with the 6-311++G(2d,2p) basis set. The calculated vertical ionization energies for the valence molecular orbitals of each conformer are in agreement with the experimental data, indicating that a range of molecular conformations would coexist in an equilibrium sample. Information of the five outer valence molecular orbitals for each conformer is explored in coordinate and momentum spaces using dual space analysis to investigate the conformational processes, which are generated from the global minimum conformer Ser1 by rotation of C₂–C₃ (Ser4), C₁–C₂ (Ser5) and C₁–O₂ (Ser2 and Ser3). Orbitals 28a, 27a and 26a are identified as the fingerprint orbitals for all the conformational processes.

Key words: serine conformers, vertical ionization energies, molecular orbital, momentum distribution

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 31.15.xw (Valence bond calculations)

王克栋, 马鹏飞, 单旭. Conformation effects on the molecular orbitals of serine[J]. 中国物理B, 2011, 20(3): 33102-033102.

Wang Ke-Dong(王克栋), Ma Peng-Fei(马鹏飞), and Shan Xu(单旭) . Conformation effects on the molecular orbitals of serine[J]. Chin. Phys. B, 2011, 20(3): 33102-033102.

参考文献 31

[1]	Zhu P, Tang X Q and Xu Z Y 2009 Chin. Phys. B 18 363
[2]	Chen Y, Wang J and Wang W 2007 Chin. Phys. 16 868
[3]	Alsenoy C V, Kulp S, Siam K, Klimkowski V J, Ewbank J D and Sch"afer L 1988 J. Mol. Struct. 181 169
[4]	Gronert S and O'Hair R A J 1995 J. Am. Chem. Soc. bf 117 2071
[5]	Miao R, Jin C, Yang G, Hong J, Zhao C and Zhu L 2005 J. Phys. Chem. A 109 2340
[6]	Lambie B, Ramaekers R and Maes G 2004 J. Phys. Chem. A 108 10426
[7]	Noguera M, Rodr'higuez-Santiago L, Sodupe M and Bertran J 2001 J. Mol. Struct. (THEOCHEM) 537 307
[8]	Zhang Y, Yin W, Zhang P, Xu C Y, Han S H and Li J C 2005 it Chin. Phys. 14 2585
[9]	Pecul M 2006 Chem. Phys. Lett. 418 1
[10]	Wang X R and Zheng H P 2009 Chin. Phys. B 18 1968
[11]	Cannington P H and Ham N S 1983 J. Electron. Spectrosc. Relat. Phenom. 32 139
[12]	T-Falzon C and Wang F 2005 J. Chem. Phys. 123 214307
[13]	T-Falzon C and Wang F (ICCS 2006) Proceedings of the International Conference on Computational Science, Lecture Notes in Computer Science 3993, Part III (Berlin, Heidelberg: Springer-Verlag) May 28--31, 2006 p82
[14]	T-Falzon C, Wang F and Pang W N 2006 J. Phys. Chem. B bf 110 9713
[15]	Jones D B, Wang F, Winkler D A and Brunger M J 2006 Biophys. Chem. 121 105
[16]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery Jr J A, Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson, G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C and Pople J A 2003 GAUSSIAN 03, Revision B.01, 2003 Gaussian Inc., Pittsburgh, PA
[17]	Becke A D 1993 J. Chem. Phys. 98 5648
[18]	Krishnan R, Frish M J and Pople J A 1980 J. Chem. Phys. 72 4244
[19]	Stepanian S G, Reva I D, Radchenko E D and Adamowicz L 1999 J. Phys. Chem. A 103 4404
[20]	Tian S X 2006 J. Phys. Chem. A 110 3961
[21]	Tian S X and Yang J L 2006 Angew. Chem. Int. Ed. 45 2069
[22]	Tian S X 2005 J. Chem. Phys. 123 244310
[23]	Ortiz J V 1996 J. Chem. Phys. 104 7599
[24]	Wang K D, Shan X and Chen X J 2009 J. Mol. Struct. (THEOCHEM) 909 91
[25]	Bawagan A 1987 Evaluation of Wavefuncitons by Electron Momentum Spectroscopy (Ph.D. Thesis) (Vancouver: University of British Columbia)
[26]	Weigold E and McCarthy I E 1991 Rep. Prog. Phys. bf 54 789
[27]	Weigold E and McCarthy I E 1999 Electron Momentum Spectroscopy (New York: Kluwer-Acdemic)
[28]	Biemann K, Seibl J and Gapp F 1961 J. Am. Chem. Soc. bf 83 3795
[29]	Herrera B, Dolgounitcheva O, Zakrzewski V G, Toro-labbe A and Ortiz J V 2004 J. Phys. Chem. A 108 11703
[30]	Shan X, Chen X J, Zhou L X, Li Z J, Liu T, Xue X X and Xu K Z 2006 J. Chem. Phys. 125 154307
[31]	Liu K, Ning C G and Deng J K 2010 Chin. Phys. Lett. bf27 073403

Conformation effects on the molecular orbitals of serine

Conformation effects on the molecular orbitals of serine

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 31

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Zhi-Xian Lei(雷志仙), Qing-Yun Xu(徐清芸), Zhi-Jie Yang(杨志杰), Yong-Lin He(何永林), and Jing Guo(郭静). Photoelectron momentum distributions of Ne and Xe dimers in counter-rotating circularly polarized laser fields[J]. 中国物理B, 2022, 31(6): 63202-063202.
[2]	Kun Wang(王堃), Chuan Dong(董川), Yi-Zhi Qu(屈一至), Ling Liu(刘玲), Yong Wu(吴勇),Xu-Hai Hong(洪许海), and Robert J. Buenker. Electron excitation processes in low energy collisions of hydrogen-helium atoms[J]. 中国物理B, 2022, 31(12): 123401-123401.
[3]	崔会芳, 苗向阳. Photoelectron momentum distributions of single-photon ionization under a pair of elliptically polarized attosecond laser pulses[J]. 中国物理B, 2020, 29(7): 74203-074203.
[4]	张宏丹, 张思琪, 纪磊, 甄琪, 郭静, 刘学深. Dependence of photoelectron-momentum distribution of H₂⁺ molecule on orientation angle and laser ellipticity[J]. 中国物理B, 2019, 28(5): 53201-053201.
[5]	赵慧芳, 孙朝范, 刘晓春, 尹航, 石英. Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations[J]. 中国物理B, 2019, 28(1): 18201-018201.
[6]	徐彤彤, 陈佳贺, 潘雪飞, 张宏丹, 贲帅, 刘学深. Effect of elliptical polarizations on nonsequential double ionization in two-color elliptically polarized laser fields[J]. 中国物理B, 2018, 27(9): 93201-093201.
[7]	EJKP Nandani, 管习文. Momentum distribution and non-local high order correlation functions of 1D strongly interacting Bose gas[J]. 中国物理B, 2018, 27(7): 70306-070306.
[8]	徐清芸, 田艳荣, 卢惠中, 张军, 徐彤彤, 张宏丹, 刘学深, 郭静. Exploration of strong-field double ionization of C₃H₆ with the structures of propene and cyclopropane in intense laser fields[J]. 中国物理B, 2018, 27(3): 33202-033202.
[9]	霍一宁, 李健, 马凤才. Photoelectron longitudinal momentum distributions containing nondipole effects[J]. 中国物理B, 2018, 27(1): 13203-013203.
[10]	赵敏福, 单旭, 牛姗姗, 陈向军. Relativistic and distorted wave effects on Xe 4d electron momentum distributions[J]. 中国物理B, 2017, 26(9): 93103-093103.
[11]	秦博雅, 王培杰, 何峰. Deflections of photoelectron classical trajectories in screened Coulomb potentials of H₂⁺[J]. 中国物理B, 2015, 24(11): 114208-114208.
[12]	刘源, 张凌峰, 宁传刚. Assessment of delocalized and localized molecular orbitals through electron momentum spectroscopy[J]. 中国物理B, 2014, 23(6): 63403-063403.
[13]	郭志坚, 陈长进, 周效信. Origin of diffraction fringes in two-dimensional photoelectronmomentum distributions for single ionization of atoms in few-cycle intense laser pulses[J]. 中国物理B, 2014, 23(4): 43201-043201.
[14]	黄艳茹, 陈明明. Simulating electron momentum spectra of iso-C₂H₂Cl₂：A study of the core electronic structure[J]. Chin. Phys. B, 2014, 23(1): 13101-013101.
[15]	王克栋, 段坤杰, 刘玉芳. Methyl orbital signatures in 2-amino-1-propanol[J]. 中国物理B, 2012, 21(7): 73103-073103.