DNA 분자를 보호할 수 있는 HFE-7100 용매 유사체들의 유기금속 착 화합물 생성 반응성
Formation Reactivity on the Organometallic Complexes of HFE-7100 Solvent Analogues That Can Protect a DNA Molecule
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Ether계 HFE-7100 용매분자(R1-X-R2; R1=CH3) 중 헤테로(X) 원자가 서로 다른 4종의 유사체(A; ether, B; amine, C; thioether 및 D; disulfide)들에 대한 금속 착 화합물의 DNA 분자보호 조건들을탐색하기 위하여 경계분자궤도함수(FMO) 이론에 적용한 전산화학적인 연구결과는 다음과 같다. 리간드(L; ligand) 분자로서 4종의 유사체(A-D)는 헤테로(X) 원자의 음하전 크기(X: NH≫O> S>S2>S1) 의 순서로 2차 amine 분자가 제일 높은 금속 착화합물 화 반응성을 나타내었다. R2-치환체와 금속염(ZnCl2 및 CuCl2)과의 착화합물 화 반응성은 전자밀게(σI< 0)인 alkyl group (1-7)이 전자끌게(σI> 0)인fluoroalkyl group (8-14)보다 약 1.3배 높았다. 금속 착화합물 화 반응 및 DNA 가수분해 반응성에 관한FMO에너지 도표 분석결과로부터 수화된 금속 착 화합물([ZnLn(H2O)n]2+)내 물 분자의 숫자(NWM) 가 증가함에 따라서 DNA분자의 가수분해 반응성이 증가하였다. 그러나 methyl t-butylamine (B7) 의 비 수화된 금속 착 화합물(Zn(L)6)이나 EDTA분자가 DNA분자를 보호할 수 있음을 시사하였다. 또한, HFE-7100용매의 대체물질로는 me-too approach 방법에 따라서 2차 amine (B)계 methyl nnonafluorobutyl amine (B12) 및 그의 이성질체(B13)가 선택되었다.
Abstract
To search the protect conditions of DNA molecule and the formation reactivity on the metal complexes of hetero atom (X) in HFE-7100 solvent molecule (R1-X-R2; R1=CH3) as ether family compound differ from 4 analogues (A; ether, B; amine, C; thioether, & D; disulfide), the results from the applied to the frontier molecular orbital (FMO) theory in computational chemistry studies were as followings. The secondary amine molecules showed the most highest complexation reactivity in order of negative charge scale (X: NH≫ O>S>S2>S1) of hetero atoms (X) in 4 analogues (A-D). The metal complexations between R2-substituents as ligand (L) molecules and metal salt (ZnCl2 & CuCl2) are processed based on the inductive effect (σI) by R2-substituents, and the alkyl groups (1-7) as electron donor (σI<0) ca. 1.3 times higher than the fluoroalkyl groups (8-14) as electron withdrawing (σI>0) in R2-substituents. From the FMO energy diagram on the znic complexation of 4 analogues and decomposition reaction of DNA molecule, the hydrolysis reactivity of DNA molecule increased in a fairly constant manner as the number of the water molecules (NWM) in metal aqua complexes ([ZnLn(H2O)n]2+) increases. But all the results suggested that the non-hydrated metal complex (Zn(L)6) with methyl t-butylamine (B7) or EDTA molecule can protect a DNA molecule. And HFE-7100 solvent molecule can be substituted that it was selected the methyl n-nona fluorobutylamine (B12) and their isomer (B13) as secondary amine (B) family by me-too approach.
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