Density functional theory investigation of decamethyldizincocene

被引：45
|
作者：
Kress, JW
机构：
[1] Northville, MI 48167
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 34期
关键词：
D O I：
10.1021/jp051065x
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：
A density functional investigation into the structure and vibrational properties of the recently synthesized, novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is in agreement with the general structural properties of the experimental results. We have corroborated the experimental geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.
引用
收藏
页码：7757 / 7763
页数：7
相关论文
共 50 条
  • [41] Investigation of Functional Graphene/Cypermethrin Pesticide Molecules by Using Density Functional Theory Calculation
    Chattrairat, Kunanon
    Rungnim, Chompoonut
    Phromyothin, Darinee
    JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2018, 18 (10) : 6786 - 6790
  • [42] Water catalyzed pyrolysis of oxygen functional groups of coal: A density functional theory investigation
    Mudedla, Sathish Kumar
    Kumar, Choutipalli Venkata Surya
    Suresh, A.
    Baskar, Prathap
    Dash, Pratik Swarup
    Subramanian, Venkatesan
    FUEL, 2018, 233 : 328 - 335
  • [43] Ge adsorption on Ag(111): A density-functional theory investigation
    Zhu, Y.
    Zhang, X. Y.
    Zhang, S. H.
    Yang, J. K.
    Han, C.
    Hao, A. M.
    Liu, R. P.
    SOLID STATE SCIENCES, 2012, 14 (10) : 1480 - 1485
  • [44] Interaction of Small Molecules with Diatomic ZnO: Density Functional Theory Investigation
    El-Okr, Mohamed
    Attalla, Mohamed
    Ibrahim, Medhat
    SENSOR LETTERS, 2011, 9 (05) : 1750 - 1754
  • [45] Density functional theory investigation into structure and reactivity of prenucleation silica species
    Schaffer, Charles L.
    Thomson, Kendall T.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (33): : 12653 - 12662
  • [46] Investigation of the metal binding site in methionine aminopeptidase by density functional theory
    Jorgensen, AT
    Norrby, PO
    Liljefors, T
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2002, 16 (03) : 167 - 179
  • [47] Stabilization of BeZnO alloy by S incorporation: A density functional theory investigation
    Chen, Mingming
    Yong, Dingyu
    Wu, Chunxia
    Shen, Zhen
    Chen, Anqi
    Zhu, Yuan
    Pan, Bicai
    Tang, Zikang
    JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 658 : 636 - 641
  • [48] Density Functional Theory Investigation on the Molecular Structure and Vibrational Spectra of Triclosan
    Ji, Xiaoliang
    Yang, Yue
    SPECTROSCOPY, 2022, 37 : 23 - 32
  • [49] Density Functional Theory Investigation of As(III) S-Adenosylmethionine Methyltransferase
    Friesen, Seth A.
    Elder, Jesse B.
    Bushnell, Eric A. C.
    ACS OMEGA, 2020, 5 (33): : 21000 - 21006
  • [50] Density functional theory investigation to surface modification of boron nitride nanotubes
    Rajhi, Ali A.
    Alamri, Sagr
    JOURNAL OF MOLECULAR MODELING, 2022, 28 (02)
12345