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Structures of protonated methanol clusters and temperature effects
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10.1063/1.4802480
/content/aip/journal/jcp/138/18/10.1063/1.4802480
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4802480
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Symbolic representations of the possible coordination types of the MeOH and HMeOH sites. All the methyl groups and hydrogen atoms were omitted in this representation. The oxygen atom is represented by an open circle and a gray circle on MeOH and HMeOH, respectively. An arrow indicates a hydrogen bond that binds two oxygen atoms. The direction of the arrow shows the donor-acceptor relation in the hydrogen bond.

Image of FIG. 2.
FIG. 2.

Schematic representations of the five basic morphologies of H(MeOH). The same conventions as those used in Figure 1 were adopted here. One could add and remove one or more AD molecules.

Image of FIG. 3.
FIG. 3.

Gas phase structures of the most stable isomers of H(MeOH), at the M062X/6-31++G(d,p) computational level. Similar structures were obtained at B3LYP/6-31++G(d,p) computational level in gas and solvated phases. The dashed lines represent hydrogen bonds.

Image of FIG. 4.
FIG. 4.

Gas phase structures of the most stable isomers of H(MeOH), at the M062X/6-31++G(d,p) computational level. Similar structures were obtained at B3LYP/6-31++G(d,p) computational level in gas and solvated phases.

Image of FIG. 5.
FIG. 5.

Gas phase structures of the most stable isomers of H(MeOH), at the M062X/6-31++G(d,p) computational level. Similar structures were obtained at B3LYP/6-31++G(d,p) computational level in gas and solvated phases.

Image of FIG. 6.
FIG. 6.

Gas phase relative stability of the various morphological types (L, C, Ct, BC1a, BC1b and BC2) of H(MeOH), at 0 K. The stability is based on zero-point corrected energies at the M062X/6-31++G(d,p) computational level.

Image of FIG. 7.
FIG. 7.

Solvated phase relative stability of the various morphological types (L, C, Ct, BC1a, BC1b and BC2) of H(MeOH), at 0 K. The stability is based on zero-point corrected energies at the M062X/6-31++G(d,p) computational level.

Image of FIG. 8.
FIG. 8.

Solvation energies of the various isomers of H(MeOH). The electronic energies were zero-point corrected at the M062X/6-31++G(d,p) computational level.

Image of FIG. 9.
FIG. 9.

Temperature-dependent relative populations of various isomers of H(MeOH), in gas and solvated phases. The legends related to solvated phase are terminated by the letter “m” which stands for methanol, and coded with dashed and the open symbols used for the gas phase data. The orange dashed line designated by “Limit” represents a probability of 1% under which, the population is assumed to be negligible.

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/content/aip/journal/jcp/138/18/10.1063/1.4802480
2013-05-08
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structures of protonated methanol clusters and temperature effects
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4802480
10.1063/1.4802480
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