• Title/Summary/Keyword: $C_6H_6$

Search Result 16,228, Processing Time 0.044 seconds

Non-Linear Optical Properties of Polyacetylene Using Ab Initio Time-Dependent Hartree-Fock Theory (폴리 아세틸렌의 비선형 광학성질에 대한 양자 역학적 고찰)

  • Kim, Seung Joon
    • Journal of the Korean Chemical Society
    • /
    • v.40 no.5
    • /
    • pp.317-326
    • /
    • 1996
  • The frequency dependent longitudinal polarizabilities ${\alpha}zz(\omega)$ and the second hyper-polarizabilities ${\gamma}zzzz(\omega)$ of the linear polyenes, $C_4H_6\;to\;C_{30}H_{32}$, have been evaluated using the ab initio time-dependent coupled perturbed Hartree-Fock (TDCPHF) theory with the 6-31G basis set. The ratios of the dynamic properties to the static values have been examined to illustrate the relative dispersion effect and extrapolated to the infinite polymer limit. Also the effect of interchain interaction for linear and nonlinear optical properties has been investigated for $C_4H_6$ and the theoretical discussion has been described to overcome the limitation of ab initio TDHF method in the resonance region.

  • PDF

Di- and Triorganotin(IV) Complexes of Sulfur-containing Ylidenemalonates

  • Jung, Ok-Sang;Lee, Young-A;Hong, Jong-Ki;Jeong, Jong-Hwa;Sohn, Youn-Soo
    • Bulletin of the Korean Chemical Society
    • /
    • v.14 no.6
    • /
    • pp.722-726
    • /
    • 1993
  • Organotin(IV) complexes of ylidenemalonates $(R_xSn)_{x-1}(O_2C)_2C=C(SR')_2\;(R=n-C_4H_9,\;C_6H_5,\;cyclo-C_6H_{11},\;CH_3OOCCH_2CH_2;\;x=2,3;\;R'=CH_3,\;R_2'=-CHCH-,\;-CH_2CH_{2^-})$ have been synthesized and characterized by means of various spectroscopic methods. The X-ray crystal structure of $(Ph_3Sn)_2(O_2C)_2C=C(SCH_3)_2$ has been determined (Pi; a= 9.704(2) ${\AA}$, b= 14.412(1) ${\AA}$, c= 14.760(3) ${\AA}$, ${alpha}$=74.26(1)$^{\circ}$, ${beta}$=99.38(l)$^{\circ}$, ${\gamma}$=79.09(1)$^{\circ}$, $V= 1950.7(7){\AA}^3$) and refined to R= 0.045. The crystal structure discloses a discrete molecule with bidentate-like carboxylate ligand. For diorganotin analogues, the structures are discussed in terms of IR, $^1H-NMR,\;^{13}C-NMR$, and FAB mass spectrometry. The mass spectrum indicates that the diorganotin complexes of ylidenemalonates are dimeric.

Synthesis of $Cp^*Ru(CO)(PR_3)H$ Type Complexes and Photo-Induced H/D Exchange Reaction ($Cp^*Ru(CO)(PR_3)H$형 착물의 합성과 광반응에 의한 H/D 교환반응)

  • Lee, Dong Hwan;Kim, Sng Il;Kim, Jang Il;Oh, Yung Hee;Kam, Sang Kyu
    • Journal of the Korean Chemical Society
    • /
    • v.41 no.12
    • /
    • pp.645-652
    • /
    • 1997
  • Hydride complexes Cp*Ru(CO)(PR3)H (Cp*=η5-C5Me5, PR3=PMe3, PEt3, PMePh2, PPh3, PCy3)(4a-4f) were synthesized by the reaction of the corresponding chloro complex Cp*Ru(CO)(PR3)Cl (3a-3f) with various hydridic reagent (NaBH4, LiAlH4, LiBEt3H) or NaOMe. Irradiation of Cp*Ru(CO)(PCy3)H (5e) in C6D6 solution with UV light caused H/D exchange reaction between coordinated Cp*, PCy3 and/or Ru-H ligand proton and a deuterium of the deuterated aromatic solvent through a series of inter- and intramolecular C-H activation. The proposed mechanism was described.

  • PDF

The Effect of Medium on the α -Effect: Nucleophilic Substitution Reaction of p-Nitrothenyl Diphenyl Phosphinate with Butane-2,3-dione Monoximate and Substituted Phenoxides in Cationic Micelles

  • Limb, Jin-Kyung;Jeon, Sang-Eun;Lee, Seung-Eun;Um, Ik-Hwan
    • Bulletin of the Korean Chemical Society
    • /
    • v.23 no.9
    • /
    • pp.1263-1307
    • /
    • 2002
  • Pseudo-first-order rate constants (kobs) have been determined for the nucleophilic substitution reactions of p-nitrophenyl diphenyl phosphinate (PNPDPP) with substituted phenoxides (XC6H4O - ) and butane-2,3-dione monoximate (Ox- ) in 0.1 M borate buffer (pH = 10.0) at 25.0 ${\pm}0.1^{\circ}C$. The kobs value increases sharply upon addition of cethyltrimethylammonium bromide (CTAB) to the reaction medium up to near 7 ${\times}$ 10-4 M CTAB and then decreases smoothly upon further addition of CTAB. The rate enhancement upon the addition of CTAB is most significant for the reaction with -O2CC6H4O- and least significant for the one with C6H5O- , indicating that the reactivity of these aryloxides in the presence of CTAB cannot be determined by the basicity alone. The strength of the interaction of these anionic aryloxides with the positively charged micellar aggregates has been suggested to be an important factor to determine the reactivity in the presence of CTAB. The kobs value for the reaction with Ox- increases also upon the addition of CTAB. However, the increase in the kobs value is much more significant for the reaction with Ox- than for the one with ClC6H4O- , indicating that Ox- is less strongly solvated than ClC6H4O- in H2O. The ${\alpha}-effect$ shown by Ox- in H2O has been attributed to the ground-state solvation difference between Ox- and ClC6H4O- .

Synthesis and Characterization of Air Stable σ-Bonded ortho-carborane Manganese Metal Complexes $1-[Mn(CO)_5]-2-R-1,2-closo-(σ-C_2B_{10}H_{10}$ and Their Conversion to the Stable ortho-carborane Substituted Fischer-type Carbene Compexes 1-[(CO

  • 김세진;김유혁;고재정;강상욱
    • Bulletin of the Korean Chemical Society
    • /
    • v.16 no.7
    • /
    • pp.634-641
    • /
    • 1995
  • The metal-carbon σ-bond cluster complexes 1-Mn(CO)5-2-R-1,2-C2B10H10 (R=CH3 Ia, C6H5 Ib) have been prepared in good yields from readily available carboranyl lithium complexes, 1-Li+-2-R-1,2-C2B10H10- (R=CH3, C6H5), by direct reaction with (CO)5MnBr. These manganese metal complexes are rapidly converted to the corresponding manganese metal carbene complexes, 1-[(CO)4Mn=C(OCH3)(CH3)]-2-R-1,2-C2B10H10 (R=CH3 IIIa, C6H5 IIIb), via alkylation with methyllithium followed by O-methylation with CF3SO3CH3. The crystal structure of IIIb was determined by X-ray diffraction. Thus, complex IIIb crystallizes in the orthorhombic space group P212121 with cell parameters a=15.5537(5), b=19.0697(5), c=7.4286(3) Å, V=2203.4(1) Å3, and Z=4. Of the reflections measured a total of 3805 unique reflections with F2>3σ(F2) was used during subsequent structure refinement. Refinement converged to R1=0.053 and R2=0.091. Structural studies showed that the manganese atom had a slightly distorted pseudo-octahedral configuration about the metal center with the carbene and ortho-carborane occupying the equatorial plane cis-orientation to each other.

A Two-Dimensional Terrace-Like N-heterocyclic-Pb(II) Coordination Compound: Structure and Photoluminescence Property

  • Ma, Kui-Rong;Zhu, Yu-Lan;Zhang, Yu;Li, Rong-Qing;Cao, Li
    • Bulletin of the Korean Chemical Society
    • /
    • v.32 no.3
    • /
    • pp.894-898
    • /
    • 2011
  • The first example of lead compound from $Pb(NO_3)_2$ and $H_3L$ N-heterocyclic ligand $(H_3L\;=\;(HO_2C)_2(C_3N_2)(C_3H_7)CH_2(C_6H_4)(C_6H_3)CO_2H)$, $[Pb_4(L')_4]{\cdot}5H_2O$ 1 (L' = OOC$(C_3H_7)(C_3N_2)CH_2(C_6H_4)(C_6H_3)COO)$, has been obtained under hydrothermal condition by decarboxylation, and characterized by elemental analysis, IR, TGDTA, and single-crystal X-ray diffraction. Compound 1 possesses a rare two-dimensional upper-lower offset terrace-like layer structure. In 1, crystallographic distinct Pb(II) ion adopts five-coordination geometry, and two lattice water molecules occupy the voids between 2-D layers. Results of solid state fluorescence measurement indicate that the emission band 458 nm may be assigned to $\pi^*-n$ and $\pi^*-\pi$ electronic transitions within the aromatic systems of the ligand L', however, the emission bands centred at 555 nm, 600 nm and 719 nm may be derived from phosphorescent emission ($\lambda_{excitation}$ = 390 nm).

Cultural Conditions for the Mycelial Growth of Phellinus spp. (진흙버섯속의 배양적 특성)

  • Heo, Byong-Soo;Lee, Kang-Soo;Park, Seong-Cheol;Lee, Yang-Soo
    • The Korean Journal of Mycology
    • /
    • v.32 no.2
    • /
    • pp.134-137
    • /
    • 2004
  • This study was carried out to determine the optimum culture conditions for Phellinus spp. known as white rot fungi showing anti-cancer activity. The optimum solid medium for mycelial growth at $25^{\circ}C$ was potato dextrose agar medium and optimum pH range was $6.0{\sim}8.0$, while all species showed reduced or no growth at pH 4.0. Most species showed good growth at $25{\sim}30^{\circ}C$. Out of 10 species of Phellinus examined, P. biscuspidatus was the best growing fungus in the range of pH $6.0{\sim}7.0$ based on mycelial density. Three species such as P. biscuspidatus, P. johnsonianus and P. lloydii could be grouped in mesophile fungi, showing $30{\sim}35^{\circ}C$ optimum temperature.

A Study on Pyrolysis of Silane and Disilane at Low Pressure (저압에서의 사알렌과 디사일렌의 열분해 반응에 관한 연구)

  • 한재현;문상흡
    • Journal of the Korean Vacuum Society
    • /
    • v.4 no.4
    • /
    • pp.350-357
    • /
    • 1995
  • SiH4와 Si2H6를 1-3 Torr 정도의 저압에서 열분해시켰을 때, 반응물의 농도 변화를 살펴보고 이로부터 열분해의 반응 기구를 예측하였다. 분석기로는 질량 분석기를 이용하였으며, 분해 온도 범위는 SiH4의 경우는 $350~475^{\circ}C$, Si2H6의 경우는 275-375$^{\circ}C$이었다. SiH4의 분해 양상은 1차 비가역 반응에 잘 들어 맞았으며, 그 속도 상수는 문헌에 보고되어 있는 상압에서의 속도보다 작았다. Si2H6는 낮은 온도 범위에서도 잘 분해되었으며, 중간 생성물로 많은 양의 SiH4를 만들었다. 그리고, SiH4는 고분자화되는 반응을 거치지 않고 고체실리콘을 생성하지만, Si2H6는 중간 생성물로 만들어진 SiH4와 SiH2에 의하여, 고분자화 반응을 거쳐서 고체실리콘을 만들 수 있음을 알았다.

  • PDF

Isolation and Characterization of a Bioemulsifier-Producing Bacterium for Marine Oil Spill Bioremediation (해양유류오염 방제를 위한 생물유화제 생산세균의 분리 및 특성)

  • 손홍주;차미선
    • Journal of Environmental Science International
    • /
    • v.6 no.5
    • /
    • pp.473-480
    • /
    • 1997
  • Microorganisms producing bioemulslfiler were isolated from the sea water In Pusan coastal area. The isolated strain which had the highest emulsification activity and stability was identified as the genus Achetobacter from the results of morphological. cultural and biochemical tests and named Achetobacter sp. EL-C6 for convenience. The compositions of optimum medium for emulsification of crude oil by Acinetobacter sp. EL-C6 were crude oil 2.0%, NH4NO3 0.2%, $K_2HPO_4$ 0.01%, $MgSO_4$.$7H_2O$ 1.o%, $CaCl_2$.$2H_2O$ 0.1% and NaCl 3.0% at initial pH 7.5 and 3$0^{\circ}C$, respectively. The cultivation for emulsification of crude ell was carried out in 500m1 shaking flask containing 100m1 of the optimum medium at 3$0^{\circ}C$. The highest emulsification was observed after 5 days. The utilization on the various hydrocarbon of the Achetobacter sp. EL-C6 showed that utilization of n-alkane compounds were better than that of aromatic compounds. Among the petroleum compounds, crude ell was best utilized by the Achetobacter sp. EL-C6.

  • PDF