Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study

被引：53
|
作者：
Stepanian, S. G. [1 ]
Karachevtsev, M. V. [1 ]
Glamazda, A. Yu. [1 ]
Karachevtsev, V. A. [1 ]
Adamowicz, L. [2 ]
机构：
[1] NAS Ukraine, B Verkin Inst Low Temp Phys & Engn, UA-61103 Kharkov, Ukraine
[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 459卷 / 1-6期
关键词：
D O I：
10.1016/j.cplett.2008.05.035
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We employed the Raman spectroscopy and the MP2 and DFT ( with the MPWB1K, M05, M05-2X and MPW1B95 functionals) calculations to study the interaction of cytosine with SWCNTs (single-wall carbon nanotubes). The Raman spectra of SWCNT and SWCNT-cytosine films showed that the non-covalent interaction results in a down-shift of the frequency of the most intensive band of the SWCNT at 1590 cm (1) ( the G-mode). The interaction energy in the complex formed by cytosine with a fragment of the zigzag(10, 0) SWCNT calculated at the MP2/6-311++G(2d, p) level of theory is -62.4 kJ/mol. (c) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：153 / 158
页数：6
相关论文
共 50 条
  • [41] Berberine alkaloid: Quantum chemical study of different forms by the DFT and MP2 methods
    Danilov, V. I.
    Dailidonis, V. V.
    Hovorun, D. M.
    Kurita, N.
    Murayama, Y.
    Natsume, T.
    Potopalsky, A. I.
    Zaika, L. A.
    CHEMICAL PHYSICS LETTERS, 2006, 430 (4-6) : 409 - 413
  • [42] MP2 and DFT study of natural substrate analog interactions in the LpxC active site
    Dewar, Allison J. L.
    Johnson, Sarah
    Malkowski, Sarah N.
    Peterson, Larryn
    Cafiero, Mauricio
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [43] Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules
    Galina M. Chaban
    R. Benny Gerber
    Theoretical Chemistry Accounts, 2008, 120 : 273 - 279
  • [44] Conformational study of the (z)-[(2-iminoethylidone)silyl]amine at the MP2, DFT and G2MP2 levels
    Raissi, Heidar
    Yoosefian, Mehdi
    Khoshkhou, Samaneh
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 983 : 1 - 6
  • [45] A DFT and MP2 theoretical study on the structure and spectroscopy of HO3, HO3+, HO3-
    Pei, KM
    Zhang, XY
    Kong, XL
    Li, HY
    CHINESE JOURNAL OF CHEMICAL PHYSICS, 2002, 15 (04) : 263 - 268
  • [46] A cytosine-assisted carbon nanotubes junction: DFT studies
    Mirzaei, Mahmoud
    Meskinfam, Masoumeh
    Yousefi, Mohammad
    SUPERLATTICES AND MICROSTRUCTURES, 2012, 52 (02) : 158 - 164
  • [47] Fragment interaction analysis based on local MP2
    Takeshi Ishikawa
    Yuji Mochizuki
    Shinji Amari
    Tatsuya Nakano
    Hiroaki Tokiwa
    Shigenori Tanaka
    Kiyoshi Tanaka
    Theoretical Chemistry Accounts, 2007, 118 : 937 - 945
  • [48] Fragment interaction analysis based on local MP2
    Ishikawa, Takeshi
    Mochizuki, Yuji
    Amari, Shinji
    Nakano, Tatsuya
    Tokiwa, Hiroaki
    Tanaka, Shigenori
    Tanaka, Kiyoshi
    THEORETICAL CHEMISTRY ACCOUNTS, 2007, 118 (5-6) : 937 - 945
  • [49] Influence of stacking interactions on NMR chemical shielding tensors in benzene and formamide homodimers as studied by HF, DFT and MP2 calculations
    Czernek, J
    JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (19): : 3952 - 3959
  • [50] Interlayer interaction on twisted interface in incommensurate stacking MoS2: A Raman spectroscopy study
    Zhou, Xiang
    Jin, Ke
    Cong, Xin
    Tan, Qinghai
    Li, Junyi
    Liu, Dameng
    Luo, Jianbin
    JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2019, 538 : 159 - 164
12345