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One might wonder that the determination of AB seems sometimes unclear, since the Z1-C1 and Z8-C8 bonds in 1,8-(PhZ)2C10H6 deviate out of the naphthalene plane. In such case, AB is identified by LZ8Z 1Ci and LZ1Z8Cí being close to 90 and 180°, respectively
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Efforts were also made to determine the structures of 1d and 2d but as of yet have not been successful, due to their instability. The structures are expected to be also CC, judging from the CC of lc and 2c.
-
Efforts were also made to determine the structures of 1d and 2d but as of yet have not been successful, due to their instability. The structures are expected to be also CC, judging from the CC of lc and 2c.
-
-
-
-
96
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-
58149310347
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-
P(Z)⋯σ*(Z-H) interactions are not effective maybe due to the weak accepting ability of σ*(Z-H).
-
P(Z)⋯σ*(Z-H) interactions are not effective maybe due to the weak accepting ability of σ*(Z-H).
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-
-
-
97
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58149307307
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-
Details of the factors to control the Z⋯Z distances will be reported elsewhere
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Details of the factors to control the Z⋯Z distances will be reported elsewhere.
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-
-
-
98
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58149305225
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-
32
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32
-
-
-
-
99
-
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58149305226
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-
The AB conformers play a crucial role in the heteronuclear Z⋯Z′ interactions at naphthalene 1,8-positions. The role of the phenyl group(s) will be discussed again in the Z⋯Z′ interactions.
-
The AB conformers play a crucial role in the heteronuclear Z⋯Z′ interactions at naphthalene 1,8-positions. The role of the phenyl group(s) will be discussed again in the Z⋯Z′ interactions.
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-
-
-
100
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0345491105
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C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
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(1988)
Phys. Rev. B
, vol.37
, pp. 785
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Lee, C.1
Yang, W.2
Parr, R.G.3
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101
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0038596731
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B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 1989, 157, 200.
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(1989)
Chem. Phys. Lett
, vol.157
, pp. 200
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-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
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104
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58149278713
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-
The DFT level is also employed to optimize the structures here. However, the DFT level should be carefully employed when the system contains noncovalent interactions. DFT would not evaluate the noncovalent interactions correctly, since DFT with most functional are not treated by the exchange-correlation functional. See, also
-
The DFT level is also employed to optimize the structures here. However, the DFT level should be carefully employed when the system contains noncovalent interactions. DFT would not evaluate the noncovalent interactions correctly, since DFT with most functional are not treated by the exchange-correlation functional. See, also Ref. 12.
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, vol.12
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Ref1
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105
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25044455217
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M. Head-Gordon, J. A. Pople, M. J. Frisch, Chem. Phys. Lett. 1988, 153, 503.
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(1988)
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Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
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106
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0001006433
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M. J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, 166, 275.
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(1990)
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Frisch, M.J.1
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Pople, J.A.3
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0004214970
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M. J. Frisch, M. Head-Gordon, J. A. Pople, Chem. Phys. Lett. 1990, J66, 281.
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(1990)
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Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
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113
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58149313456
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03, Revision D.02, Gaussian, Inc., Wallingford CT, 2004.
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114
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58149309810
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-
The standard basis of DGDZVP is (5D, 7F) and the AO basis sets for Te are (633321/53321/531).
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The standard basis of DGDZVP is (5D, 7F) and the AO basis sets for Te are (633321/53321/531).
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-
-
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115
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58149278716
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-
Two Se atoms in model c are placed on the x-axis with the Se⋯Se distances fixed at the observed values and two Se-H bonds are in the z-directions with L2.Se1 Se1H, L 1 Se2 Se2 H, 90.0°. Consequently, the four atoms are placed in the xz plane, for each. The torsional angle of 1H1 Se2Se2H (ø) is fixed at zero
-
2H (ø) is fixed at zero.
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-
-
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116
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58149307304
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-
Although CC (C2) is the desirable structure for 1c, the structure gives one negative (imaginary) frequency for an internal motion after the frequency analysis. Instead, 1c (CC: C1, which is very similar to 1c CC: C2, gave positive frequencies for all internal motions by the frequency analysis
-
2), gave positive frequencies for all internal motions by the frequency analysis.
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-
-
-
117
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58149301132
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-
Me atoms (Z = S, Se, or Te) with the naphthyl plane moving inverse direction.
-
Me atoms (Z = S, Se, or Te) with the naphthyl plane moving inverse direction.
-
-
-
-
118
-
-
58149292823
-
-
The factor to stabilize CC is called Mobius stabilization, although CC is not cyclic. See Ref. 4f.
-
The factor to stabilize CC is called Mobius stabilization, although CC is not cyclic. See Ref. 4f.
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-
-
-
119
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58149310344
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-
The r(Z⋯Z) values become larger in the order r(BB) < r(CC) < r(AB) ≪ r(AA-t), which must also be accounted for based on the weak interactions.
-
The r(Z⋯Z) values become larger in the order r(BB) < r(CC) < r(AB) ≪ r(AA-t), which must also be accounted for based on the weak interactions.
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-
-
-
120
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0010876942
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-
J. Meinwald, D. Dauplaise, J. Clardy, J. Am. Chem. Soc. 1977, 99, 7743.
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0036014015
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, pp. 878
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Bell, P.C.1
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Formosa, X.3
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Wallis, J.D.5
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B. Bossenbroek, D. C. Sanders, H. M. Curry, H. Shechter, J. Am. Chem. Soc. 1969, 91, 371.
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H. O. House, D. G. Koepsell, W. J. Campbell, J. Org. Chem. 1972, 37, 1003.
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, pp. 1003
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A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazo, A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna, J. Appl. Crystallogr. 1999, 32, 115.
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Guagliardi, A.6
Moliterni, A.G.G.7
Polidori, G.8
Spagna, R.9
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128
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0003567345
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DIRDIF92, The DIRD1F Program System
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University of Nijmegen, The Netherlands
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P. T. Beurskens, G. Admiraal, G. Beurskens, W. P. Bosman, S. Garcia-Granda, R. O. Gould, J. M. M. Smits, C. Smykalla, DIRDIF92, The DIRD1F Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands, 1992.
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(1992)
Technical Report of the Crystallography Laboratory
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Beurskens, P.T.1
Admiraal, G.2
Beurskens, G.3
Bosman, W.P.4
Garcia-Granda, S.5
Gould, R.O.6
Smits, J.M.M.7
Smykalla, C.8
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