scholarly journals Probing the microhydration of metal carbonyls: a photoelectron velocity-map imaging spectroscopic and theoretical study of Ni(CO)3(H2O)n−

2016 ◽  
Vol 18 (38) ◽  
pp. 26719-26724 ◽  
Author(s):  
Hua Xie ◽  
Jinghan Zou ◽  
Xiangtao Kong ◽  
Weiqing Zhang ◽  
Musahid Ahmed ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Velocity Map Imaging ◽  
Water Molecules ◽  
Theoretical Studies ◽  
Metal Carbonyls ◽  
Ring Network ◽  
Water Ring

Photoelectron spectroscopic and theoretical studies reveal that the water molecules prefer to form a water-ring network to solvate the carbonyl terminals.

P2S2-Bridged binuclear metal carbonyls from dimerization of coordinated thiophosphoryl groups: a theoretical study

2020 ◽  
Vol 44 (30) ◽  
pp. 12942-12948
Author(s):  
Zhong Zhang ◽  
Zuqing Chen ◽  
Zhipeng Yang ◽  
Jianping Wang ◽  
Liang Pu ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Theoretical Studies ◽  
Metal Carbonyls ◽  
Binuclear Metal

Theoretical studies indicate the complexes M(CO)n(PS) with bent 1-e/2-e donor PS groups to be unstable for giving the stable M(CO)n−1(PS) with linear 3-e donor PS groups. In addition, only Mn2(CO)8(P2S2) is energetically viable from the Mn(CO)4(PS).

scholarly journals Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinolineN-oxide dihydrate

2013 ◽  
Vol 69 (6) ◽  
pp. 665-670 ◽  
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Geraldine Hernandez ◽  
Alan R. Kennedy ◽  
Catriona A. Morrison
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Basis Sets ◽  
Water Molecules ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Hirshfeld Surfaces ◽  
Hirshfeld Analysis ◽  
Oxide Group

In the crystal structure of 6-methoxyquinolineN-oxide dihydrate, C10H9NO2·2H2O, (I), the presence of two-dimensional water networks is analysed. The water molecules form unusual water channels, as well as two intersecting mutually perpendicular columns. In one of these channels, the O atom of theN-oxide group acts as a bridge between the water molecules. The other channel is formed exclusively by water molecules. Confirmation of the molecular packing was performed through the analysis of Hirshfeld surfaces, and (I) is compared with other similar isoquinoline systems. Calculations of bond lengths and angles by the Hartree–Fock method or by density functional theory B3LYP, both with 6-311++G(d,p) basis sets, are reported, together with the results of additional IR, UV–Vis and theoretical studies.

Photoelectron velocity-map imaging and theoretical studies of heteronuclear metal carbonyls MNi(CO)3− (M = Mg, Ca, Al)

2016 ◽  
Vol 144 (12) ◽  
pp. 124303 ◽  
Author(s):  
Hua Xie ◽  
Jinghan Zou ◽  
Qinqin Yuan ◽  
Hongjun Fan ◽  
Zichao Tang ◽  
...  
Keyword(s):  
Velocity Map Imaging ◽  
Theoretical Studies ◽  
Metal Carbonyls

Photoelectron Velocity-Map Imaging and Theoretical Studies of Heterotrinuclear Metal Carbonyls V2Ni(CO)n– (n = 6–10)

2017 ◽  
Vol 122 (1) ◽  
pp. 53-59 ◽  
Author(s):  
Jumei Zhang ◽  
Hua Xie ◽  
Gang Li ◽  
Xiangtao Kong ◽  
Hongjun Fan ◽  
...  
Keyword(s):  
Velocity Map Imaging ◽  
Theoretical Studies ◽  
Metal Carbonyls

Electron velocity map imaging and theoretical study on CuXH (X = O and S) anions

2018 ◽  
Vol 188 ◽  
pp. 85-89 ◽  
Author(s):  
Zhengbo Qin ◽  
Hui Wang ◽  
Yangdi Ren ◽  
Xianfeng Zheng ◽  
Zhifeng Cui ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Electron Velocity ◽  
Velocity Map Imaging

Defects controlled by acid-modulators and water molecules enabled UiO-67 for exceptional toluene uptakes: An experimental and theoretical study

2021 ◽  
pp. 131573
Author(s):  
Xiaodong Zhang ◽  
Xiaoyu Shi ◽  
Qiangyu Zhao ◽  
Yintao Li ◽  
Jinfeng Wang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Water Molecules

Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields

1994 ◽  
Vol 305 ◽  
pp. 89-99 ◽  
Author(s):  
M.C. Caputo ◽  
M.B. Ferraro ◽  
P. Lazzeretti ◽  
M. Malagoli ◽  
R. Zanasi
Keyword(s):  
Magnetic Properties ◽  
Magnetic Fields ◽  
Theoretical Study ◽  
Water Molecules

Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)n− (n = 2-6)

2018 ◽  
Vol 149 (14) ◽  
pp. 144305 ◽  
Author(s):  
Qinqin Yuan ◽  
Jumei Zhang ◽  
Jinghan Zou ◽  
Hongjun Fan ◽  
Ling Jiang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Velocity Map Imaging ◽  
Nickel Carbonyl
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