Add to ORKGand (n = 1, 2 and 3) with an attempt to answer the type of Natural Hybrid Orbital (NHO) able to form this -bond in the phosphazene-Na+ complex and the Na+ effect on the geometry and the electronic distribution of the studied molecules by using the HF and DFT studies of electronics, molecular structures and Natural Bond Orbital (NBO) analysis. The substituent effect of the fluorine atom acceptor and the OH group donor is studied. The phosphazene polymers doped by Na+ cation, linearize all the PNP bond angles
In the present study, a theoretical study of 1,1-diaminohexaazidocyclo-tetraphophazene (DAHA) and it...
The synthesis and properties of a new series of 1,9-diamino-substituted phenalene complexes of the c...
The correlated Pariser–Parr–Pople model Hamiltonian for interacting π-electrons is employed for...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate t...
Ab initio molecular orbital calculations have been used to study the conformation, valence electron ...
Polyphosphazenes, because of their unique properties, have generated many opportunities to explore a...
The stable structure of poly[(diphenoxy)thionylphosphazene] single chains was modeled with a small m...
Ab initio quantum chemical calculations on short-chain model compounds have been used to study the c...
Polymer/single-walled carbon nanotube (SWNT) hybrids are promising candidates in applications such a...
Sundermann A, Schoeller W. Electronic structure of metallacyclophosphazene and metallacyclothiazene ...
A series of compounds of the N3P3Cl(6 - n)(NHBut)n family (where n = 0, 1, 2, 4 and 6) are presented...
After many decades of intense research in low-coordinate phosphorus chemistry, the advent of Na[OCP]...
The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray d...
Suitable parameter sets for the CHARMm force field were derived for the structural units in polychlo...
The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray d...
In the present study, a theoretical study of 1,1-diaminohexaazidocyclo-tetraphophazene (DAHA) and it...
The synthesis and properties of a new series of 1,9-diamino-substituted phenalene complexes of the c...
The correlated Pariser–Parr–Pople model Hamiltonian for interacting π-electrons is employed for...
Natural bond orbital (NBO) and topological electron density analyses have been used to investigate t...
Ab initio molecular orbital calculations have been used to study the conformation, valence electron ...
Polyphosphazenes, because of their unique properties, have generated many opportunities to explore a...
The stable structure of poly[(diphenoxy)thionylphosphazene] single chains was modeled with a small m...
Ab initio quantum chemical calculations on short-chain model compounds have been used to study the c...
Polymer/single-walled carbon nanotube (SWNT) hybrids are promising candidates in applications such a...
Sundermann A, Schoeller W. Electronic structure of metallacyclophosphazene and metallacyclothiazene ...
A series of compounds of the N3P3Cl(6 - n)(NHBut)n family (where n = 0, 1, 2, 4 and 6) are presented...
After many decades of intense research in low-coordinate phosphorus chemistry, the advent of Na[OCP]...
The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray d...
Suitable parameter sets for the CHARMm force field were derived for the structural units in polychlo...
The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray d...
In the present study, a theoretical study of 1,1-diaminohexaazidocyclo-tetraphophazene (DAHA) and it...
The synthesis and properties of a new series of 1,9-diamino-substituted phenalene complexes of the c...
The correlated Pariser–Parr–Pople model Hamiltonian for interacting π-electrons is employed for...