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21244468282
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12S radicals have been calculated to be 2.05 and -0.36 D from S heads to terminal groups, respectively. These values were obtained by density-functional calculations using B3PW91 with the 6-31G(d,p) basis set, after geometry optimizations of the respective free thiol molecules. We note that other methods such as ab initio calculations yielded similar values. Although these values do not truly represent partial charge distribution in the SAMs, they make a good basis for a qualitative comparison. For studies of dipole moments in thiol SAMs, see the following:
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Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
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Hada, M.21
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Adamo, C.37
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Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
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Peng, C.Y.74
Nanayakkara, A.75
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Gill, P.M.W.77
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Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
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It has been reported that inelastic photoelectron scattering in surface layers of organic compounds can be predicted from the numbers of valence electrons, molecular densities, and bandgap energies of the compounds
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Since the samples frequently contaminated the tip while being scanned, the quality of STM image was constantly checked to exclude erroneous results due to tip contamination. Because contaminated tips or local contaminations on the surface would give noisier linear fits with less steep slopes or convexly curved fits, it could be assumed that these data were obtained with a clean tip
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2-hybridized as is C1 atom in the phenyl group, the molecular conformation of an isolated pyrrolyl-terminated alkanethiol is expected to be similar to that of a phenyl-terminated alkanethiol molecule
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