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1A Computational Study of a Fluorescent Photoinduced Electron Transfer (PET) Sensor for Cations

SA De Silva,ML Kasner,MA Whitener,SL Pathirana

Ab initio molecular orbital theory and density functional theory with the 6-31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex. The optimized geometries are compared with the X-ray crystal structures of N-(9-anthracenylmethyl)-N-[(2-pyridinyl)methyl]-2-pyridinemethanamine and [N-(9-anthracenylmethyl)-N-[(2-pyridinyl-N-K)methyl]-2-pyridinemethanamine-(K)N1, (K)N2]dichlorozinc. Although the X-ray studies are based on solid-phase structures and the computational studies are based on gas-phase structures, comparisons of the data show significant agreement between the two sets of geometric parameters. (C) 2004 Wiley Periodicals, Inc.

2004International journal of quantum chemistry（2004）引用：11

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2Contributions Of The Endo- And Exo- Anomeric Effects To The Conformational Energies Of Substituted Cyclohexanies, 2-Oxanes, And 2-Thianes.

Ml Kasner, T Aversa, Kr Van Arsdale, Md Kasner

2002ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（2002）

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3An ab initio molecular orbital theory study of the conformational free energies of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran

F. Freeman,M.L. Kasner,W.J. Hehre

Ab initio molecular orbital theory with the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-311G(d,p), 6-311+G(d,p), 6-31G(2d), 6-311G(2d), and 6-311G(2d,p) basis sets have been used to calculate the conformational enthalpies (ΔH°), entropies (ΔS°), and free energies (ΔG°) of the axial and equatorial conformers of 2-methyl-, 3-methyl-, and 4-methyltetrahydro-2H-pyran (tetrahydropyran, oxacyclohexane, oxane) and methylcyclohexane (toluene). Although HF and MP2 generally gave higher conformational free energies (ΔG°) than the experimentally reported values, other MP2 calculations gave ΔG° values in excellent agreement with experimental results for methylcyclohexane [6-311G(d,p)] and 3-methyltetrahydro-2H-pyran [6-31+G(d), 6-311+G(d,p)]. Consistent with solution studies, the MP2 calculations gave larger ΔG° values for 4-methyltetrahydro-2H-pyran than for methylcyclohexane.

2001Journal of Molecular Structure: THEOCHEM（2001）引用：14

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4An Ab Initio Theory and Density Functional Theory (dft) Study of Conformers of Tetrahydro-2h-Pyran

F Freeman,Ml Kasner,Wj Hehre

Ab initio theory with the 3-21G, 6-31G(d), 6-31G(d,p), 6-311 G(d,p), 6-31 +G(d), and 6-311 +G(d,p) basis sets and density functional theory (SVWN, pBP, BLYP), including the hybrid density functional methods B3LYP, B3PW91, and B3P86, have been used to calculate the energies of the chair, half-chair, sofa, twist, and boat conformers of tetrahydro-2H-pyran (oxacyclohexane, oxane, pentamethylene oxide, tetrahydropyran, THP). The enthalpies (DeltaH degrees), entropies (DeltaS degrees), and free energies (DeltaG degrees) of the conformers were also determined. The energy difference (DeltaE, kcal/mol) between the chair and the 2,5-twist conformer is 5.92 to 6.10 (HF), 5.78 to 6.10 (MP2), 6.71 to 6.82 (SVWN), 6.04 to 6.12 (pBP), and 5.84 to 5.95 (BLYP, B3LYP, B3PW91, B3P86). The energy difference! (AE, kcal/mol) between the chair and the 1,4-boat conformer is 6.72 to 7.05 (HF), 6.76 to 7.16 (MP2), 6.97 to 7.20 (SVWN), 6.26 to 6.36 (pBP), and 6.23 to 6.46 (BLYP, B3LYP, B3PW91, B3P86). The transition state between the chair conformation and the 2,5-twist conformation is 11 kcal/mol higher in energy than the chair conformer.

2001JOURNAL OF PHYSICAL CHEMISTRY A（2001）引用：36

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5A Comparison of the Ab Initio Calculated and Experimental Conformational Energies of Alkylcyclohexanes

F Freeman, ZM Tsegai,ML Kasner,WJ Hehre

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTA Comparison of the ab Initio Calculated and Experimental Conformational Energies of AlkylcyclohexanesMarc L. Kasner , Fillmore Freeman , Zufan M. Tsegai , and Warren J. Hehre View Author Information Department of Chemistry and Biochemistry, Montclair State Univerity, Upper Montclair, NJ 07043 Department of Chemistry, University of California, Irvine, Irvine, CA 92697-2025 Department of Chemistry, University of California, Irvine, Irvine, CA 92697, and Wavefunction, Inc., Irvine CA 92612Cite this: J. Chem. Educ. 2000, 77, 5, 661Publication Date (Web):May 1, 2000Publication History Received3 August 2009Published online1 May 2000Published inissue 1 May 2000https://pubs.acs.org/doi/10.1021/ed077p661https://doi.org/10.1021/ed077p661research-articleACS PublicationsRequest reuse permissionsArticle Views310Altmetric-Citations26LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Energy,Molecular structure Get e-Alerts

2000JOURNAL OF CHEMICAL EDUCATION（2000）引用：28

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6An Ab Initio Molecular Orbital Study of the Conformational Energies of 2-Alkyltetrahydro-2h-pyrans (tetrahydropyrans, Oxacyclohexanes, Oxanes)

F Freeman, JA Kasner,ML Kasner,WJ Hehre

Ab initio Hartree–Fock and Density Functional Theory calculations were used to obtain the geometries and relative energies of the rotamers in the chair conformations of 2-alkyltetrahydro-2H-pyrans and 2-(trimethylsilyl)tetrahydro-2H-pyran. The MP2/6-31G*//6-31G* conformational energies (−ΔG°or A values, kcal/mol) of the 2-alkyltetrahydro-2H-pyrans (Me=3.18; Et=3.04; i-Pr=3.03; t-Bu=7.56; neo Pent=2.84) and 2-(trimethylsilyl)tetrahydro-2H-pyran (SiMe3=4.77) are larger than those calculated for the corresponding alkylcyclohexanes and 2-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes). Plots of the calculated conformational energies for the 2-substituted tetrahydro-2H-pyrans versus the calculated −ΔG° values for the corresponding alkylcyclohexanes (slope=1.34 and r=0.983) and for the corresponding 2-substituted tetrahydro-2H-thiopyrans (slope=2.01 and r=0.986) are linear.

2000JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM（2000）引用：21

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7Computational Study Of The Rotamers Of Propylcyclohexane.

F Freeman,Ml Kasner,M Yokota, C Bray,Wj Hehre

2000ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（2000）

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8Computational Study Of The Energy Of Propylcyclohexane As A Function Of Torsion Angles.

Ml Kasner, C Bray,M Yokota

2000ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（2000）

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9Computational Study of the Mechanism of Tetrahydro-2h-Pyran (thp) Ring Reversion.

F Freeman,ML Kasner,WJ Hehre

2000ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（2000）

引用

10Ab Initio Molecular Orbital Study of the Conformational Energies of 3-Alkyltetrahydro-2h-pyrans

F Freeman,ML Kasner,WJ Hehre

Ab initio HF/6-31G∗ and MP2/6-31G∗//HF/6-31G∗ methods were used to calculate the relative energies of the rotamers in the chair conformations of 3-alkyltetrahydro-2H-pyrans (tetrahydropyrans, oxacyclohexanes, oxanes; CH3, C2H5, i-C3H7, t-C4H9, neo-C5H11) and 3-(trimethylsilyl)tetrahydro-2H-pyran; Si(CH3)3). The MP2/6-31G∗//HF/6-31G∗ conformational energies (−ΔG0 or A values, kcal/mol) of 3-alkyltetrahydro-2H-pyrans (CH3=0.97; C2H5=0.74; i-C3H7=0.59; t-C4H9=2.42; neo-C5H11=0.27; Si(CH3)3=0.86) are smaller than those calculated for alkylcyclohexanes and 2-alkyloxacyclohexanes. The carbon–oxygen bond lengths are in the narrow range of 1.399–1.403Å with the C(2)–O(1) bond length essentially the same as the C(6)–O(1) bond length. The C(3)–H bond lengths range from 1.086 to 1.092Å for the respective axial and equatorial conformers. The C(3)–C(7) bond length shows greater variability (1.528 to 1.640Å) with the axial C(3)–C(7) bond generally ∽0.004Å longer than the corresponding equatorial bond. The C(2)–O(1)–C(6) bond angles range from 112.9° to 114.2° and the C(3)–C(4)–C(5) angles vary from 110.7 to 114.6°. Plots of the calculated conformational energies for the 3-alkyloxacyclohexanes versus the calculated conformational energies for the corresponding alkylcyclohexanes are linear (slope=0.54 and r=0.992 for HF/6-31G∗ and slope=0.45 and r=0.977 for MP2/6-31G∗//HF/6-31G∗).

1999JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM（1999）引用：15

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11A Computational Study Of Anomeric Effects, Stereoelectronic Effects, And Conformational Energies Of 2-Substituted Tetrahydro-2h-Pyrans.

Ml Kasner,F Freeman,Wj Hehre

1999ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（1999）

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12Computational Studies Of The Conformational Energies (-Delta G Degrees) Of 2-, 3-. And 4-Alkyl Oxacyclohexanes.

F Freeman, Ja Kasner,Ml Kasner,Wj Hehre

1998ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY（1998）

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13Anomeric Effects And Conformational Energies In Oxacyclohexanes.

F Freeman,Ml Kasner

1997ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

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14ChemInform Abstract: PERMANGANAT‐OX. 3. MITT. KINETIK UND MECHANISMEN DER OX. VON FURFURALEN IN ALKALISCHEM MEDIUM

F. FREEMAN, J. B. BRANT, N. B. HESTER,A. A. KAMEGO,M. L. KASNER,T. G. MCLAUGHLIN, E. W. PAULL

AbstractDie Oxidation der z.Tl. in ihrer Herstellung beschriebenen Furfurale (I) mit alkalischem Permanganat gemäß der allgemeinen Gl.

1970Chemischer Informationsdienst Organische Chemie

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15Permanganate Oxidations. III. Kinetics and Mechanisms of the Oxidation of Furfurals in Alkaline Media

F FREEMAN, JB BRANT, NB HESTER,AA KAMEGO,ML KASNER, MCLAUGHL.TG, EW PAULL

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPermanganate oxidations. III. Kinetics and mechanisms of the oxidation of furfurals in alkaline mediaFillmore Freeman, Jay B. Brant, Norman B. Hester, Albert A. Kamego, Marc L. Kasner, Thomas G. McLaughlin, and Edward W. PaullCite this: J. Org. Chem. 1970, 35, 4, 982–985Publication Date (Print):April 1, 1970Publication History Published online1 May 2002Published inissue 1 April 1970https://pubs.acs.org/doi/10.1021/jo00829a025https://doi.org/10.1021/jo00829a025research-articleACS PublicationsRequest reuse permissionsArticle Views232Altmetric-Citations11LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

1970JOURNAL OF ORGANIC CHEMISTRY（1970）引用：30

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作者统计

合作学者

合作机构

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合作者
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导师

Fillmore Freeman合作论文数Department of Chemistry, School of Physical Sciences, University of California, Irvine11

Warren J. Hehre

Warren J. Hehre合作论文数9

M Yokota

M Yokota合作论文数2

Albert A. Kamego

Albert A. Kamego合作论文数2

Sa De Silva

Sa De Silva合作论文数1

TG MCLAUGHLIN

TG MCLAUGHLIN合作论文数1

Ma Whitener

Ma Whitener合作论文数1

Sl Pathirana

Sl Pathirana合作论文数1

F. Freeman

F. Freeman合作论文数1

相似学者

Fillmore Freeman

Warren J. Hehre

Warren J. Hehre

Albert A. Kamego

Albert A. Kamego

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