Theoretical Study and Comparasion of Bent s Rule with Hardness and Polarizibility for SF SF sub 4 sub O PCl sub 4 sub F PCl sub 3 sub F sub 2 sub PCl sub 2 sub F sub 3 sub PCl sub 2 sub F sub 4 sub Molecules title

KANDEMİRLİ, Fatma; Meral, Hoscan; Anatoly, Dimoglo; Seval, Esen

doi:10.1080/10426500701839577

Theoretical Study and Comparasion of Bent s Rule with Hardness and Polarizibility for SF SF sub 4 sub O PCl sub 4 sub F PCl sub 3 sub F sub 2 sub PCl sub 2 sub F sub 3 sub PCl sub 2 sub F sub 4 sub Molecules title

Yazarlar (4)
Prof. Dr. Fatma KANDEMİRLİ Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği Biyomalzeme Özgeçmiş Sayfası İletişim Bilgileri: (366)280-1000 Kocaeli Üniversitesi, Türkiye
Hoscan Meral
Dimoglo Anatoly
Esen Seval

Devamını Göster

Özet

Electronic parameters such as HOMO-LUMO energies, Mulliken charges, dipole moments for different isomers of SF4, SF4O, PCl4F, PCl3F2, PCl2F3, PCl2F4 molecules have been carried out at the MP2 level of theory using 6-31G(d), 6-311G(d,p) basis sets by applying Gaussian 03 Revision B-04. Maximum hardness and minimum polarizability have been calculated to see the consistency with the Bent rule. According to Maximum Hardness Principles (MHP) and Minimum Polarizability Principles (MPP) most stable structure can be predicted if they have different isomers. We have investigated how bond orbitals change for studied molecules by natural bond orbital (NBO) analysis, as well. There is agreement between our results and experimentaql results on the dipole moments and structures of the phosphorus chlorofluorides obtained by IR and Raman vibrational data, NMR measurements and 35Cl pure quadrupole resonance frequencies reported earlier by Holmes aand coworkers. Copyright © Taylor & Francis Group, LLC.

Anahtar Kelimeler

IR | Maximum hardness | Minimum polarizibility | MP2 | NBO

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı	Phosphorus, Sulfur, and Silicon and the Related Elements
Dergi ISSN	1042-6507 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	07-2008
Cilt No	183
Sayı	8
Sayfalar	1954 / 1967
Doi Numarası	10.1080/10426500701839577
Makale Linki	http://www.tandfonline.com/doi/abs/10.1080/10426500701839577

Atıf Sayıları
SCOPUS	7

Theoretical Study and Comparasion of Bent s Rule with Hardness and Polarizibility for SF SF sub 4 sub O PCl sub 4 sub F PCl sub 3 sub F sub 2 sub PCl sub 2 sub F sub 3 sub PCl sub 2 sub F sub 4 sub Molecules title

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Theoretical Study and Comparasion of Bent s Rule with Hardness and Polarizibility for SF SF sub 4 sub O PCl sub 4 sub F PCl sub 3 sub F sub 2 sub PCl sub 2 sub F sub 3 sub PCl sub 2 sub F sub 4 sub Molecules title

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