Ab initio study of ternary complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: diminutive cooperative effects on structures, binding en...
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2011 Nov 17;115(45):12677-87. doi: 10.1021/jp203576j. Epub
2011 Jun 3.Ab initio study of ternary complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds.1, , .1Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, United States. jedelbene@ysu.eduAbstractAb initio calculations have been performed on a series of complexes in which (HCNH)(+) is the proton donor and CNH, NCH, FH, ClH, and FCl (molecules X and Z) are the proton acceptors in binary complexes X:HCNH(+) and HCNH(+):Z, and ternary complexes X:HCNH(+):Z. These complexes are stabilized by C-H(+)···A and N-H(+)···A hydrogen bonds, where A is the electron-pair donor atom of molecules X and Z. Binding energies of the ternary complexes are less than the sum of the binding energies of the corresponding binary complexes. In general, as the binding energy of the binary complex increases, the diminutive cooperative effect increases. The structures of these complexes, data from the AIM analyses, and coupling constants (1)J(N-H), (1h)J(H-A), and (2h)J(N-A) for the N-H(+)···A hydrogen bonds, and (1)J(C-H), (1h)J(H-A), and (2h)J(C-A) for the C-H(+)···A hydrogen bonds provide convincing evidence of diminutive cooperative effects in these ternary complexes. In particular, the symmetric N···H(+)···N hydrogen bond in HCNH(+):NCH looses proton-shared character in the ternary complexes X:HCNH(+):NCH, while the proton-shared character of the C···H(+)···C hydrogen bond in HNC:HCNH(+) decreases in the ternary complexes HNC:HCNH(+):Z and eventually becomes a traditional hydrogen bond as the strength of the HCNH(+)···Z interaction increases.PMID:
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, 1 March 2009, Pages Laser and Plasma in Micro- and Nano-Scale Materials Processing and Diagnostics — Proceedings from the European Material Research Society Spring Meeting 2008 – Symposium BEdited By Dr.Salvatore Amoruso
Synthesis and characterization of TiOx nanoparticles prepared by pulsed-laser ablation of Ti target in water, , , , , ,
Institute of Electronics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee Boulevard, 1784 Sofia, BulgariaNanoparticles (NPs) creation by pulsed-laser ablation of targets in a liquid environment has recently become a promising technique, which has several relative advantages, such as simplicity and low cost. This technique was employed in the present work for preparation of TiOx NPs suspension by ablation of metal Ti targets into twice-distilled water. A second harmonic generation (SHG) pulsed Nd:YAG laser was used in the experiments. Preferential formation of spherical NPs and their TiOx nature was established. Aggregation of the created particles during aging was found. Transition of the NPs& structure from amorphous to crystalline with increasing the laser energy was revealed. A difference was observed in the transmittance of the suspensions obtained depending on the laser intensity.KeywordsTi oxide nanoparticles; Pulsed-laser ablation in liquid; Optical properties and morphology; Chemical composition
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