Anion photoelectron spectroscopy and quantum chemical calculations of LaCu2On-/0 (n=4,5): Interaction between oxygen unit and LaCu2O3 six-membered ring

被引：0
|
作者：
Yan, Shuai-Ting [1 ,2 ]
Xu, Xi-Ling [1 ,2 ]
Xu, Hong-Guang [1 ,2 ]
Zheng, Wei-Jun [1 ,2 ]
机构：
[1] Chinese Acad Sci, Beijing Natl Lab Mol Sci BNLMS, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
[2] Univ Chinese Acad Sci, Beijing 100049, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2024年 / 37卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Quantum chemistry calculation; Photoelectron spectroscopy; Size selection; AB-INITIO PSEUDOPOTENTIALS; ELECTRONIC-STRUCTURE; OXIDE CLUSTERS; BASIS-SET; BOND ORDER; ENERGY; SUPERCONDUCTIVITY; ELECTRONEGATIVITY; CU; AFFINITIES;
D O I：
10.1063/1674-0068/cjcp2308073
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
We conducted a joint anion photoelectron spectroscopy and theoretical investigation on hybrid lanthanum-copper oxides clusters, LaCu(2)On(-/0) (n=4, 5). The experimental vertical detachment energies of LaCu2O4- and LaCu2O5- are determined to be 3.70 and 3.79 eV, respectively. Theoretical calculations show that the most stable structures of LaCu(2)O4,(5-) are mainly composed of LaCu2O3 six-membered ring, with an additional O atom or O-2 unit interacting with the La atom. In LaCu2O4-, covalent interaction is presented between the external O atom and the LaCu2O3 six-membered ring. As for LaCu2O5- anion, a weak interaction dominated by inductive force is presented between the external O-2 unit and the LaCu2O3 six-membered ring.
引用
收藏
页码：313 / 320
页数：8
相关论文
共 17 条
  • [1] LaCu2O_n-/0（n=4,5）团簇的负离子光电子能谱和量子化学计算:氧单元与LaCu2O3六元环的相互作用（英文）
    闫帅廷
    徐西玲
    许洪光
    郑卫军
    Chinese Journal of Chemical Physics, 2024, 37 (03) : 313 - 325
  • [2] Anion Photoelectron Spectroscopy and Quantum Chemical Calculations of Bimetallic Oxide Clusters YCu2On-/0 (n=2-5)
    Yan, Shuai-Ting
    Xu, Xi-Ling
    Xu, Hong-Guang
    Zheng, Wei-Jun
    JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (36): : 6067 - 6079
  • [3] The Study of Structural Features of N- and O-Derivatives of 4,5-Dihydroxyimidazolidine-2-Thione by NMR Spectroscopy and Quantum Chemical Calculations
    Kalichkina, Liudmila E.
    Fateev, Alexander V.
    Krivolapenko, Polina K.
    Isakova, Kristina A.
    Knyazev, Alexey S.
    Malkov, Victor S.
    Bakibaev, Abdigali A.
    Tuguldurova, Vera P.
    MAGNETOCHEMISTRY, 2023, 9 (01)
  • [4] Retention of a six-membered ring in the reaction of 2-dialkylaminobenzo[e]-1,3,2-dioxaphosphinin-4-ones with pentafluorobenzaldehyde: O,N-exchange at phosphorus
    Mironov, Vladimir F.
    Burnaeva, Liliya M.
    Ivkova, Gulnara A.
    Dobrynin, Alexey B.
    Mironova, Ekaterina V.
    Litvinov, Igor A.
    MENDELEEV COMMUNICATIONS, 2013, 23 (03) : 171 - 173
  • [5] Structures of hydrated oxygen anion clusters:: DFT calculations for O-(H2O)n, O2-(H2O)n, and O3-(H2O), (n=0-4)
    Seta, T
    Yamamoto, M
    Nishioka, M
    Sadakata, M
    JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (07): : 962 - 967
  • [6] Structures and bonding properties of lithium polysulfide clusters LiSn-/0 (n=3-5) and Li2S4-/0: size-selected anion photoelectron spectroscopy and theoretical calculations
    Long, Zhen-Chao
    Wei, Zhi-You
    Liu, Kai-Wen
    Li, Xi-Long
    Xu, Xi-Ling
    Xu, Hong-Guang
    Zheng, Wei-Jun
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (15) : 10495 - 10503
  • [7] Difference between 2JC2H3 and 2JC3H2 spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying σ-ring currents: a quantum chemical analysist
    Contreras, Ruben H.
    dos Santos, Francisco P.
    Ducati, Lucas C.
    Tormena, Claudio F.
    MAGNETIC RESONANCE IN CHEMISTRY, 2010, 48 : S151 - S158
  • [8] Chemical bonding between Cu and oxygen-copper oxides vs O-2 complexes: A study of CuOx (x=0-6) species by anion photoelectron spectroscopy
    Wu, HB
    Desai, SR
    Wang, LS
    JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (11): : 2103 - 2111
  • [9] Assembly of six-membered vanadium borophosphate cluster anions:: Synthesis and structures of (NH4)2(C2H10N2)6[Ba(H2O)5]2[V2P2BO12]6•8H2O and (NH4)8(C3H12N2)4[Ba(H2O)7][V2P2BO12]6•17H2O
    Yun, H
    Do, J
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2005, 26 (01): : 146 - 150
  • [10] GAS-PHASE THERMOLYSIS OF PYRAZOLINES .2. ELECTRONIC-STRUCTURE AND GAS-PHASE THERMOLYSIS OF 4,5-DIHYDRO-3H-PYRAZOLES STUDIED BY PHOTOELECTRON-SPECTROSCOPY, SEMIEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS, AND FLASH VACUUM PYROLYSIS
    KINDERMANN, MK
    KOWSKI, K
    MUCHALL, HM
    RADEMACHER, P
    CHEMISCHE BERICHTE, 1993, 126 (12) : 2675 - 2681
12