Generation and electronic properties of lanthanide–cyclooctatetraene organometallic clusters in gas phase

1999 ◽  
Vol 9 (1) ◽  
pp. 283-287 ◽  
Author(s):  
T. Kurikawa ◽  
Y. Negishi ◽  
F. Hayakawa ◽  
S. Nagao ◽  
K. Miyajima ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Organometallic Clusters

Generation and electronic properties of lanthanide-cyclooctatetraene organometallic clusters in gas phase

1999 ◽  
pp. 283-287
Author(s):  
T. Kurikawa ◽  
Y. Negishi ◽  
F. Hayakawa ◽  
S. Nagao ◽  
K. Miyajima ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Organometallic Clusters

scholarly journals Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

2017 ◽  
Vol 36 (1-2) ◽  
pp. 797-804
Author(s):  
Özgür Alver ◽  
Cemal Parlak ◽  
Mohamed I Elzagheid ◽  
Ponnadurai Ramasami
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Basis Set ◽  
Stable Complex ◽  
Absorption Mechanism ◽  
Boron Doped ◽  
Structural And Electronic Properties ◽  
Influence Of Water ◽  
Vibrational Bands ◽  
Silicon Doped

The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13 kcal/mol in water.

scholarly journals 1JCH couplings in Group 14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol

2014 ◽  
Vol 16 (29) ◽  
pp. 15699-15708 ◽  
Author(s):  
Ryszard B. Nazarski ◽  
Włodzimierz Makulski
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gas Phase ◽  
Structural Study ◽  
Group 14 ◽  
Computational Protocol ◽  
Isolated Molecules

The gas-phase 1J0,CHs in ‘isolated’ molecules of EMe4 were determined and discussed in terms of their geometric/electronic properties obtained from DFT calculations.

A Novel Network Structure of Organometallic Clusters in Gas Phase

ChemInform ◽  
2003 ◽  
Vol 34 (32) ◽  
Author(s):  
Atsushi Nakajima ◽  
Koji Kaya
Keyword(s):  
Gas Phase ◽  
Network Structure ◽  
Organometallic Clusters

A NOVEL NETWORK STRUCTURE OF ORGANOMETALLIC CLUSTERS IN GAS PHASE

2000 ◽  
Author(s):  
K. KAYA ◽  
S. NAGAO ◽  
Y. NEGISHI ◽  
K. JUDAI ◽  
A. KATO ◽  
...  
Keyword(s):  
Gas Phase ◽  
Network Structure ◽  
Organometallic Clusters

Modification of graphene electronic properties via controllable gas-phase doping with copper chloride

2018 ◽  
Vol 112 (3) ◽  
pp. 033107 ◽  
Author(s):  
Maxim G. Rybin ◽  
Vera R. Islamova ◽  
Ekaterina A. Obraztsova ◽  
Elena D. Obraztsova
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Copper Chloride
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