Theoretical Calculation of the Carbon-13 Chemical Shifts of Some Normal Alkanes by the Linear Combination of Gauge Invariant Atomic Orbitals-Molecular Orbital Theory Using INDO and MINDO/2 Methods
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概要
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The <SUP>13</SUP>C chemical shifts of several <I>n</I>-alkanes (CH<SUB>4</SUB>, C<SUB>2</SUB>H<SUB>6</SUB>, C<SUB>3</SUB>H<SUB>8</SUB>, C<SUB>4</SUB>H<SUB>10</SUB>, C<SUB>5</SUB>H<SUB>12</SUB>, C<SUB>6</SUB>H<SUB>14</SUB>, and C<SUB>7</SUB>H<SUB>16</SUB>) were calculated using a linear combination of the gauge invariant atomic orbitals-molecular orbital theory of Pople and the INDO and MINDO/2 methods, and the results were compared with the experimental data reported by Grant <I>et al.</I> The calculated chemical-shift differences among the carbons in these molecules were found to agree with the observed data except in some cases, whereas the observed order of the chemical shift of the carbons in <I>n</I>-alkanes, which have more than two magnetically nonequivalent carbons, cannot be interpreted by means of the average excitation energy (<I>ΔE</I>) approximation. Histograms showing the distribution of the excitation energies from the occupied to unoccupied orbitais were obtained and compared with <I>ΔE</I>.
- 公益社団法人 日本化学会の論文
著者
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Ando Isao
Department Of Chemistry And Materials Science Tokyo Institute Of Technology
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ANDO Isao
Department of Polymer Chemistry, Tokyo Institute of Technology
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KONDO Masahiro
Department of Basic Veterinary Sciences, The United Graduate School of Veterinary Sciences, Gifu University
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Nishioka Atsuo
Department of Polymer Chemistry, Faculty of Engineering, Tokyo Institute of Technology
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