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Ab initio calculations of NQR 35Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance

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Title:	Ab initio calculations of NQR ³⁵Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance
Authors:	Hadipour, Nasser L. hadipour_n@yahoo.com, Rafiee, Marjan A.¹, Javaheri, Masoumeh¹, Mousavie, Morteza K.¹
Source:	Chemical Physics Letters. Apr2002, Vol. 356 Issue 5/6, p445. 6p.
Subjects:	Gaussian processes, Germanium compounds
Abstract:	In this Letter NQR frequencies of 35Cl in some organo-germanium chlorides are calculated by an ab initio method. The Ge–O distances in structures (1)–(3) (Fig. 1Fig. 1Structure of: (1) ; (2) ; (3) .) were varied in the range 1.5–3 A˚. After the optimization of the geometry of molecule in each selected distance, the 35Cl frequencies were calculated (νQcal). Employing the correct value of νQcal leads us to reliable Ge–O distances. All calculations have been carried out with the Gaussian 98 program. The differences between νQexp and νQcal in these structures were chosen as a measure to select the proper Ge–O distance. Our results are in agreement with (XRD) data. [Copyright &y& Elsevier]
	Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database:	Engineering Source

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Header	DbId: egs DbLabel: Engineering Source An: 7797510 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0
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Items	– Name: Title Label: Title Group: Ti Data: Ab initio calculations of NQR <superscript>35</superscript>Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Hadipour%2C+Nasser+L%2E%22">Hadipour, Nasser L.</searchLink><i> hadipour_n@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Rafiee%2C+Marjan+A%2E%22">Rafiee, Marjan A.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Javaheri%2C+Masoumeh%22">Javaheri, Masoumeh</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Mousavie%2C+Morteza+K%2E%22">Mousavie, Morteza K.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Apr2002, Vol. 356 Issue 5/6, p445. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Gaussian+processes%22">Gaussian processes</searchLink><br /><searchLink fieldCode="DE" term="%22Germanium+compounds%22">Germanium compounds</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: In this Letter NQR frequencies of 35Cl in some organo-germanium chlorides are calculated by an ab initio method. The Ge–O distances in structures (1)–(3) (Fig. 1<fig id="fig1" LOC="FLOAT"><no>Fig. 1</no>Structure of: (1) <inline-fig BASELINE="0.0"><link locator="fx1"></inline-fig>; (2) <inline-fig BASELINE="0.0"><link locator="fx2"></inline-fig>; (3) <inline-fig BASELINE="0.0"><link locator="fx3"></inline-fig>.<link locator="gr1"></fig>) were varied in the range 1.5–3 A˚. After the optimization of the geometry of molecule in each selected distance, the 35Cl frequencies were calculated <f>(νQcal)</f>. Employing the correct value of <f>νQcal</f> leads us to reliable Ge–O distances. All calculations have been carried out with the Gaussian 98 program. The differences between <f>νQexp</f> and <f>νQcal</f> in these structures were chosen as a measure to select the proper Ge–O distance. Our results are in agreement with (XRD) data. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo	BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/S0009-2614(02)00339-1 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 445 Subjects: – SubjectFull: Gaussian processes Type: general – SubjectFull: Germanium compounds Type: general Titles: – TitleFull: Ab initio calculations of NQR 35Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Hadipour, Nasser L. – PersonEntity: Name: NameFull: Rafiee, Marjan A. – PersonEntity: Name: NameFull: Javaheri, Masoumeh – PersonEntity: Name: NameFull: Mousavie, Morteza K. IsPartOfRelationships: – BibEntity: Dates: – D: 26 M: 04 Text: Apr2002 Type: published Y: 2002 Identifiers: – Type: issn-print Value: 00092614 Numbering: – Type: volume Value: 356 – Type: issue Value: 5/6 Titles: – TitleFull: Chemical Physics Letters Type: main
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