本文選題：MP2 + 非共價弱相互作用　； 參考：《成都理工大學(xué)》2017年碩士論文

【摘要】：采用MP2方法,在6-311G++(d,p)基組條件下對三分子體系HX…HOCl…YH(X=F,Cl,Br,OH;Y=F,Cl,Br,OH,NH2)、OCS…NCX…NH3(X=H,Li,F,Cl,Br,SH,PH2)、C2H4…XCN…CH3Y(X=F,Cl,Br;Y=F,Cl,Br)和FH…OCO…XY(X=H,Cl,Br;Y=F,Cl,Br,CN)中兩種弱相互作用之間的相互影響進行了研究。在前三個體系中,體系中間的HOCl分子、NCX分子、XCN分子既是電子供體又是電子受體,而在最后一個體系中,OCO分子只是電子受體。利用Multiwfn軟件計算并比較了HOCl分子、NCX分子、XCN分子和OCO分子單獨存在時與在二體復(fù)合物中時同一位置處的最大靜電勢值發(fā)現(xiàn),前三個分子在二體復(fù)合物中時分子表面靜電勢明顯比單獨存在時要大,即和單體分子相比,二體的供電和受電能力均增大,也更容易與別的分子發(fā)生相互作用;而OCO分子在二體中時分子表明靜電勢比單獨存在時要小,即和單體分子相比,二體的供電能力降低,更不容易與別的分子發(fā)生相互作用。通過AIM和RDG分析發(fā)現(xiàn),在所有三體復(fù)合物中相鄰兩分子之間均具有等值面和鍵鞍點,表明在分子間有非共價弱相互作用形成。另外,利用軟件計算了二體和三體復(fù)合物中弱相互作用的鍵長、振動頻率、分子間相互作用能、鍵鞍點處的電子密度、二階穩(wěn)定化能、電荷轉(zhuǎn)移量等理化參數(shù),發(fā)現(xiàn)在HX…HOCl…YH、OCS…NCX…NH3和C2H4…XCN…CH3Y體系中,三體復(fù)合物中兩種弱相互作用的鍵長與對應(yīng)二體復(fù)合物相比同時縮短,振動頻率、分子間相互作用能、鍵鞍點處的電子密度、二階穩(wěn)定化能、電荷轉(zhuǎn)移量則在三體中同時增大,這些現(xiàn)象表明體系中兩種弱相互作用之間具有相互加強的效應(yīng),即它們之間具有正協(xié)同效應(yīng);而在FH…OCO…XY體系中,三體復(fù)合物中兩種弱相互作用的鍵長與對應(yīng)二體復(fù)合物相比同時伸長,振動頻率、分子間相互作用能、鍵鞍點處的電子密度、二階穩(wěn)定化能、電荷轉(zhuǎn)移量則在三體中同時減小,這些現(xiàn)象表明體系中兩種弱相互作用之間具有相互削弱的效應(yīng),即它們之間具有反協(xié)同效應(yīng)。對比HX…HOCl…YH、OCS…NCX…NH3、C2H4…XCN…CH3Y與FH…OCO…XY體系,在前三個體系中,電子在體系中的轉(zhuǎn)移方向相同,而在最后一個體系中電子的轉(zhuǎn)移方向相反,因此得出結(jié)論:在電子轉(zhuǎn)移方向相同的體系中存在正協(xié)同效應(yīng),在電子轉(zhuǎn)移方向相反的體系中存在反協(xié)同效應(yīng)。
[Abstract]:In this paper, MP2 method was used to study the effect of HX on trimolecular system under the condition of 6-311G / dapp group. HOCl. YHH X FU FU Cln BrOH OHU OHCU OHCU NH2 OCS. NCX. NH _ 3H _ 3H _ (+) H _ (+) C _ (2H _ 4) _ (C _ 2H _ 4) _ C _ 2H _ 4 _ C _ 2H _ 4 XCN. Ch _ 3Y _ (X) F _ (C _ (1) C) and F _ H _ (C _ (1) C _ (C) and F _ H. OCO. The interaction between the two weak interactions in the XYY (XYY) HGCL (BrC) is studied in this paper, and the interaction between the two weak interactions is also studied in this paper. The interaction between the two weak interactions has been studied in this paper. In the first three systems, the HOCl molecule in the middle of the system is both an electron donor and an electron receptor, while in the last system, the HOCl molecule is only an electron receptor. The maximum electrostatic potential of HOCl molecule, NCX molecule, XCN molecule and OCO molecule at the same position in the two-body complex was calculated and compared with that in the two-body complex by Multiwfn software. The surface electrostatic potential of the first three molecules in the two-body complex is obviously larger than that in the single molecule, that is, compared with the monomer molecule, the two-body has higher power supply and the ability to receive electricity, and it is also easier to interact with other molecules. However, the electrostatic potential of OCO molecule in the two-body is smaller than that in the single molecule, that is, the power supply ability of the two-body is lower than that of the monomers, and it is less easy to interact with other molecules. By AIM and RDG analysis, it is found that there are isosurface and bond saddle point between the two adjacent molecules in all trisomic complexes, which indicates that there is non-covalent weak interaction between the molecules. In addition, the bond length, vibration frequency, intermolecular interaction energy, electron density at bond saddle point, second order stabilization energy, charge transfer amount and other physical and chemical parameters of weak interaction in two-body and three-body complexes were calculated by software. HOCl. YHU OCS. NCX. NH3 and C2H4. XCN. In CH3Y system, the bond length of two weak interactions in the three-body complex is shorter than that in the corresponding two-body complex, the vibrational frequency, the intermolecular interaction energy, the electron density at the bond saddle point, and the second-order stabilization energy. These phenomena indicate that the two weak interactions in the system have mutually reinforcing effects, that is, there is a positive synergistic effect between them, while in FH, there is a positive synergistic effect between them. OCO. In XY system, the bond length of two weak interactions in the three-body complex is at the same time elongation, vibration frequency, intermolecular interaction energy, electron density at the bond saddle point, second order stabilization energy, compared with the corresponding two-body complex. The charge transfer decreases simultaneously in the three-body system. These phenomena indicate that the two weak interactions in the system have the effect of weakening each other, that is, the anti-synergistic effect between them. Contrast HX. HOCl. YHU OCS. NCX. NH _ 3H _ 2H _ 4. XCN. CH3Y and FH. OCO. In XY system, in the first three systems, the direction of electron transfer in the system is the same, but in the last system, the direction of electron transfer is opposite. Therefore, it is concluded that there is a positive synergistic effect in the system with the same direction of electron transfer. There is an anti-synergistic effect in the system with opposite electron transfer direction.
【學(xué)位授予單位】：成都理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：O641.3

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