Theoretical Study of the Structure, Bonding Nature, and Reductive Elimination Reaction of Pd(XH3)(η3-C3H5)(PH3) (X = C, Si, Ge, Sn). Hypervalent Behavior of Group 14 Elements

1999 ◽  
Vol 18 (20) ◽  
pp. 4015-4026 ◽  
Author(s):  
Bishajit Biswas ◽  
Manabu Sugimoto ◽  
Shigeyoshi Sakaki
Keyword(s):  
Theoretical Study ◽  
Reductive Elimination ◽  
Elimination Reaction ◽  
Group 14 ◽  
Group 14 Elements

Theoretical studies on structure, formation and nature of bond in a Disila-, Digerma- and distannacyclobutene ring

2016 ◽  
Vol 15 (04) ◽  
pp. 1650032 ◽  
Author(s):  
Mehdi Bayat ◽  
Fatemeh Amraie ◽  
Sadegh Salehzadeh
Keyword(s):  
Structure Formation ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Group 14 ◽  
Group 14 Elements ◽  
Covalent Contribution ◽  
Formation Energies ◽  
Wiberg Bond Indices

A theoretical study on the structure, formation and nature of E–E and C–E bonds (E[Formula: see text][Formula: see text][Formula: see text]Si, Ge, Sn) in catenated compounds of the group 14 elements including disila-, digerma- and distannacyclobutene ring formed from the reaction of 1-thiacyclohept-4-yne and E(NR)2SiR2 molecules [E[Formula: see text][Formula: see text][Formula: see text]Si, Ge, Sn, R[Formula: see text][Formula: see text][Formula: see text]t-Bu, H, F, Cl, Br] in 1:2 mole ratio has been investigated at the M06/def2-TZVPP level of theory. The results showed that the formation energy of the products of the reaction above with Si(NBr)2SiBr2 and Sn(NF)2SiF2 reactants has greatest and the smallest value, respectively. In agreement with the values of formation energies, both the calculated Wiberg bond indices (WBI) for E—E and C—E bonds and [Formula: see text](BCP) of E—E bond in the products of two above reactants have largest and smallest values, respectively. The nature of E—E bond in the products was also studied with atoms in molecules (AIM) and natural bond orbital (NBO) analyses. The data confirmed that the E—E bond is partly covalent. In addition, the nature of C—E bond was investigated with energy decomposition analysis (EDA) and it was shown that the covalent contribution is in the range 48–53% depending on the types of E atom and corresponding substituents.

Reactivity for boryl(phosphino)carbenyl carbene analogues with group 14 elements (C, Si, Ge, Sb, and Pb) as a heteroatom: a theoretical study

2012 ◽  
Vol 41 (11) ◽  
pp. 3253 ◽  
Author(s):  
Chi-Shiun Wu ◽  
Ming-Der Su
Keyword(s):  
Theoretical Study ◽  
Group 14 ◽  
Group 14 Elements

ChemInform Abstract: Activation of Phosphorus by Group 14 Elements in Low Oxidation States.

ChemInform ◽  
2012 ◽  
Vol 43 (23) ◽  
pp. no-no
Author(s):  
Shabana Khan ◽  
Sakya S. Sen ◽  
Herbert W. Roesky
Keyword(s):  
Oxidation States ◽  
Group 14 ◽  
Group 14 Elements

ChemInform Abstract: Metallocanes of Group 14 Elements. Part 2. Derivatives of Tin

ChemInform ◽  
2008 ◽  
Vol 39 (8) ◽  
Author(s):  
A. A. Selina ◽  
S. S. Karlov ◽  
E. Kh. Lermontova ◽  
G. S. Zaitseva
Keyword(s):  
Group 14 ◽  
Group 14 Elements ◽  
Derivatives Of

A comparison and contrast of selected saturated and unsaturated hydrides of group 14 elements: C2H6, Si2H6, Ge2H6, and C2H2, Si2H2, Ge2H2

1992 ◽  
Vol 69 (6) ◽  
pp. 441 ◽  
Author(s):  
Bradley J. DeLeeuw ◽  
Roger S. Grev ◽  
Henry F. Schaefer
Keyword(s):  
Group 14 ◽  
Group 14 Elements

A theoretical study on the elimination reaction of acrylonitrile from 2′-O-cyanoethylated nucleosides by Bu4NF

Tetrahedron ◽  
2019 ◽  
Vol 75 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Kaori Ando ◽  
Hisao Saneyoshi ◽  
Kohji Seio ◽  
Mitsuo Sekine
Keyword(s):  
Theoretical Study ◽  
Elimination Reaction

scholarly journals Homoleptic low-valent polyazides of group 14 elements

2015 ◽  
Vol 51 (35) ◽  
pp. 7435-7438 ◽  
Author(s):  
Benjamin Peerless ◽  
Theo Keane ◽  
Anthony J. H. M. Meijer ◽  
Peter Portius
Keyword(s):  
Group 14 ◽  
Group 14 Elements ◽  
Low Valent

Combining low valent group 14 coordination centres with azido ligands results in stable E(N3)3−anions.

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