• Title/Summary/Keyword: intermolecular hydrogen bonding

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Solvent and Concentration Effects on Carbonyl Stretching Frequencies: Dialkyl Ketones (카르보닐 신축진동 파수에 대한 용매 및 농도 효과: 디알킬 케톤)

  • Jung, Young-Mee;Kang, Jae-Soo;Nam, Sang-Il;Lee, Mu-Sang
    • Journal of the Korean Chemical Society
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    • v.40 no.6
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    • pp.415-419
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    • 1996
  • Hydrogen bonding, dielectric effects and steric effects are all factors which determine the carbonyl stretching frequency, νC=O of ketones in solution. The νC=O frequency of ketones is affected by change in concentration of ketones in various solvents. The νC=O frequency shifts to lower frequency in nonpolar solvents and shifts to higher frequency in polar solvents with the increasing volume% of ketones. In acetonitrle, the νC=O frequency shifts to higher frequency as the volume% of ketones is increased except dimethyl ketone. The νC=O frequency shifts to lower frequency as the solvent system becomes increasingly polar or with the increasing extent of intermolecular hydrogen bonding, as in the case of increasing volume% chloroform in $CHCl_3$/$CCl_4$ solvent system.

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The Crystal Structure of 2-Methyl-3-(N-trimethyl ammonium)phenol Iodide (2-Methyl-3-(N-trimethyl ammonium)phenol Iodide의 결정 구조)

  • 조성일;윤혜숙;구정회
    • YAKHAK HOEJI
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    • v.24 no.2
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    • pp.135-141
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    • 1980
  • The crystal and molecular structure of 2-methyl-3-(N-trimethyl ammonium)phenol iodide, $C_{10}H_{16}NOI, was determined by X-ray diffraction method. The compound crystallizes in the orthorhombic space group $P_{na2}_{1}$ with a=13.327(3), b=12.496(3), C=7.227(2)A and Z=4. A total of 489 independent observed reflections were collected by the automated Four-circle diffractometer and was solved by heavy atom method and refined by anisotropic block-diagonal least-squares method to the R value of 0.04. The benzene ring is slightly distorted from regular hexagon. The I atom and 2-methyl-3-(N-trimethyl ammonium)phenol group is held together by van der Waals forces in the crystal. Intermolecular hydrogen bond is of the type O-H....I with the length 3.35.angs.. Apart from the hydrogen bonding system the molecules are held together by van der Waals forces in the crystal.

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The Structure and Ab Initio Studies of Thiourea Dioxide

  • 송진수;김은희;강성권;윤석성;서일환;최성산;이삼근;William P. Jensen
    • Bulletin of the Korean Chemical Society
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    • v.17 no.2
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    • pp.201-205
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    • 1996
  • The crystal and molecular structure of thiourea dioxide, (NH2)2CSO2, was determined by x-ray single crystal diffraction techniques. Lattice constants are a=10.669(2), b=10.119(2), and c=3.9151(5) Å with the space group Pnma and Z=4. The thiourea portion of the molecule has a planar conformation. When the two oxygen atoms are included, the sulfur atom is at the apex of a trigonal pyramid formed with the two oxygen atoms and the carbon atom as the base. The crystal structure is stabilized by strong intermolecular hydrogen bonds. Ab initio calculations were performed to investigate the bonding features and reactivity of thiourea dioxide. The calculated bond order of S-C is only 0.481. The hydrogen bond energy was computed to be 22.3 kcal/mol for dimer. MEP analysis reveals that the sites on nucleophilic reactions are S and C atoms.

Solvent Mediated Hydrogen-bonded Supramolecular Network of a Cu(II) Complex Involving N2O Donor Ligand and Terephthalate (N2O 주개 리간드와 테레프탈레이트를 포함하는 구리(II) 착물의 용매를 매개로 한 수소결합형 초분자 네트워크)

  • Chakraborty, Jishnunil
    • Journal of the Korean Chemical Society
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    • v.55 no.2
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    • pp.199-203
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    • 2011
  • The title one-dimensional hydrogen-bonded coordination compound $[Cu^{II}(C_{13}H_{17}N_3OBr)(C_8H_5O_4)]{\cdot}2H_2O.CH_3OH$ has been synthesized and characterized by single crystal X-ray diffraction study. The monomeric unit contains a square-planar $Cu^{II}$ centre. The four coordination sites are occupied by a tridentate anionic Schiff base ligand (4-bromo-2-[(2-piperazin-1-yl-ethylimino)-methyl]-phenol) which furnishes an $N_2O$-donor set, with the fourth position being occupied by the oxygen atom of an adjacent terephthalate unit. Two adjacent neutral molecules are linked through intermolecular N-H---O and O-H---N hydrogen bonds and generate a dimeric pair. Each dimeric pair is connected with each other via discrete water and methanol molecules by hydrogen bonding to form a one-dimensional supramolecular network.

Silver Colloidal Effects on Excited-State Structure and Intramolecular Charge Transfer of p-N,N-dimethylaminobenzoic Acid Aqueous Cyclodextrin Solutions

  • Choe, Jeong Gwan;Kim, Yang Hui;Yun, Min Jung;Lee, Seung Jun;Kim, Gwan;Jeong, Sae Chae
    • Bulletin of the Korean Chemical Society
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    • v.22 no.2
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    • pp.219-227
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    • 2001
  • The silver colloidal effects on the excited-state structure and intramolecular charge transfer (ICT) of p-N,N-dimethylaminobenzoic acid (DMABA) in aqueous cyclodextrin (CD) solutions have been investigated by UV-VIS absorption, steady-state and time-resolved fluorescence, and transient Raman spectroscopy. As the concentration of silver colloids increases, the ratio of the ICT emission to the normal emission (Ia /Ib) of DMABA in the aqueous $\alpha-CD$ solutions are greatly decreased while the Ia /Ib values in the aqueous B-CD solutions are significantly enhanced. It is also noteworthy that the ICT emission maxima are red-shifted by 15-40 nm upon addition of silver colloids, implying that DMABA encapsulated in $\alpha-CD$ or B-CD cavity is exposed to more polar environment. The transient resonance Raman spectra of DMABA in silver colloidal solutions demonstrate that DMABA in the excited-state is desorbed from silver colloidal surfaces as demonstrated by the disappearance of νs (CO2-)(1380 cm-1 ) with appearance of ν(C-OH)(1280 cm -1) band, respectively. Thus, in the aqueous B-CD solutions the carboxylic acid group of DMABA in the excited-state can be readily hydrogen-bonded with the secondary hydroxyl group of B-CD while in aqueous and $\alpha-CD$ solutions the carboxylic acid group of DMABA has the hydrogen-bonding interaction with water. Consequently, in the aqueous B-CD solutions the enhancement of the Ia /Ia value arises from the intermolecular hydrogen-bonding interaction between DMABA and the secondary hydroxyl group of B-CD as well as the lower polarity of the rim of the B-CD cavity compared to bulk water. This is also supported by the increase of the association constant for DMABA/ B-CD complex in the presence of silver colloids.

Improvement of Migration Fastness of Perfluorocarbons-free Synthetic Suede by Chitosan Pretreatment (키토산 전처리를 통한 과불화탄소 무함유 합성 스웨이드의 이염성 견뢰도 향상)

  • Lee, Hye Mi;Kim, Ah Rong;Kim, Dae Geun
    • Textile Coloration and Finishing
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    • v.31 no.4
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    • pp.258-267
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    • 2019
  • Synthetic suede without PFCs(perfluorinated compounds) are followed by subsequent high temperature treatment. But migration fastness of synthetic suede may be reduced due to sublimation of disperse dyes that results from the high temperature treatment. Therefore, in this study, chitosan treatment was used to improve the migration fastness before polyurethane dipping process. Polyester fiber was treated with sodium hydroxide aqueous solution before chitosan processing. This samples treated with a chitosan concentration upto 0.5% were dyed and coated with PUD(polyurethane dispersion). The migration fastness was most improved at 0.35% application. This is presumably due to the fact that the chitosan may increase the dye-binding capability through intermolecular hydrogen bonding.

A Molecular Associating Lattice Model for Mixtures Containing Amphiphiles (양친매성 물질을 함유한 혼합물을 위한 회합성 격자모델)

  • Shin, Moon-Sam
    • Proceedings of the KAIS Fall Conference
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    • 2012.05a
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    • pp.177-181
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    • 2012
  • Association is an important contribution to the overall hydrogen bonding in surfactant systems, especially in systems of colloidal and biological interest. Amphiphile systems, especially micelle and microemulsion systems, showed highly non-ideal behavior due to the intermolecular association and intramolecular association. The objective of this research is to present a lattice fluid equation of state that combines the quasi-chemical nonrandom lattice fluid model with modified Veytsman statistics for intra + inter molecular association to calculate phase behavior for mixture containing surfactant systems. The present EOS could correlate the literature data well for mixtures containing nonionic surfactant systems.

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Preparation and Characterization of Poly(lactic acid) Nanocomposites Reinforced with Lignin-containing Cellulose Nanofibrils (리그닌 함유 셀룰로오스 나노섬유로 강화된 폴리락틴산 나노복합재의 제조 및 분석)

  • Sun, Haibo;Wang, Xuan;Zhang, Liping
    • Polymer(Korea)
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    • v.38 no.4
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    • pp.464-470
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    • 2014
  • A chemo-mechanical method was used to prepare lignin-containing cellulose nanofibrils(L-CNF) from unbleached woodpulps dispersed uniformly in an organic solvent. L-CNF/PLA composites were obtained by solvent casting method. The effects of L-CNF concentration on the composite performances were characterized by tensile test machine, contact angle machine, scanning electron microscope (SEM), and Fourier transform infrared spectroscopy (FTIR). The tensile test results indicated that the tensile strength and elongation-at-break increased by 50.6% and 31.8% compared with pure PLA. The contact angle of PLA composites decreased from $79.3^{\circ}$ to $68.9^{\circ}$. The FTIR analysis successfully showed that L-CNF had formed intermolecular hydrogen bonding with PLA matrix.

A Study of Azo-Hydrazone Tautomerism in 3-Phenyl-4-arylazo-5-isozaolones by $^H-NMR$ spectra of $^{15}N-labeled$ Compounds and HMO Method

  • Shawali, Ahmad S.;Salkaabi, harifia S.;Abdallah, Magda A.
    • Archives of Pharmacal Research
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    • v.14 no.3
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    • pp.237-241
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    • 1991
  • The tautomerism in 3-phenyl-4-arylazo-5-isoxazolones 1 was examined by $^1H-NMR$ spectra of $^15N-labeled$ compound and by HMO method. Both spectra data $(^1H-NMR\;and\;IR)$ and bonding energies are in support of the assignment of the hydrazone structure to such compounds. It is further shown that intermolecular and intramolecular hydrogen bondings favor the hydrazone tautomer.

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A Quasi-Chemical Inter and Intra Molecular Association Nonrandom Lattice Model for Surfactant Systems (계면활성제계를 위한 준화학 분자내외부 회합 비무질서도 격자모델)

  • Shin, Moon-Sam
    • Proceedings of the KAIS Fall Conference
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    • 2011.05a
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    • pp.485-488
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    • 2011
  • Intramolecular association is an important contribution to the overall hydrogen bonding in supercritical fluid systems, especially in systems of colloidal and biological interest. Amphiphile systems, especially micelle and microemulsion systems, showed highly non-ideal behavior due to the intermolecular association and intramolecular association. The objective of this research is to present a lattice fluid equation of state that combines the quasi-chemical nonrandom lattice fluid model with modified Veytsman statistics for intra + inter molecular association to calculate phase behavior for mixture containing surfactant systems. The present EOS could correlate the literature data well for mixtures containing nonionic surfactant systems.

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