计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2014年
9期
1051-1056
,共6页
战仁军%蒋洋%苏克和%郭洁
戰仁軍%蔣洋%囌剋和%郭潔
전인군%장양%소극화%곽길
2,6-二异氰酸甲苯酯基%异辛烷%吸附%第一性原理
2,6-二異氰痠甲苯酯基%異辛烷%吸附%第一性原理
2,6-이이청산갑분지기%이신완%흡부%제일성원리
2,6-diisocyanate toluene ester group%isooctane%adsorption%primary principle
用基于密度泛函理论的第一性原理研究软质聚氨酯分子中2,6-二异氰酸甲苯酯基对异辛烷的吸附。电性分析得知偶极矩-偶极矩相互作用力较弱，但色散力较强，吸附剂对吸附质的诱导力较强；苯环甲基正上方位吸附构型1的ΔU为-7.4 kJ/mol，为最稳定吸附构型；ΔH介于(-9.9~-5.8) kJ/mol，说明吸附放热且为物理吸附；ΔS介于(-0.120~-0.075) kJ/mol，表明吸附后系统自由度减少。吸附后分子间键长介于(2.618~12.966)?，可推断该吸附中的次级键为范德华力作用。从频率光谱图中可观察到振动频率分别为1505.50 cm-1、3023.42 cm-1，红外强度分别为207.7190×10-40 esucm2、14.2046×10-40 esucm2等多个红外吸收峰出现，以及振动频率分别为1400.86 cm-1、1743.89 cm-1，红外强度分别为3.6874×10-40 esucm2、366.6536×10-40 esucm2等多个红外吸收峰消失。
用基于密度汎函理論的第一性原理研究軟質聚氨酯分子中2,6-二異氰痠甲苯酯基對異辛烷的吸附。電性分析得知偶極矩-偶極矩相互作用力較弱，但色散力較彊，吸附劑對吸附質的誘導力較彊；苯環甲基正上方位吸附構型1的ΔU為-7.4 kJ/mol，為最穩定吸附構型；ΔH介于(-9.9~-5.8) kJ/mol，說明吸附放熱且為物理吸附；ΔS介于(-0.120~-0.075) kJ/mol，錶明吸附後繫統自由度減少。吸附後分子間鍵長介于(2.618~12.966)?，可推斷該吸附中的次級鍵為範德華力作用。從頻率光譜圖中可觀察到振動頻率分彆為1505.50 cm-1、3023.42 cm-1，紅外彊度分彆為207.7190×10-40 esucm2、14.2046×10-40 esucm2等多箇紅外吸收峰齣現，以及振動頻率分彆為1400.86 cm-1、1743.89 cm-1，紅外彊度分彆為3.6874×10-40 esucm2、366.6536×10-40 esucm2等多箇紅外吸收峰消失。
용기우밀도범함이론적제일성원리연구연질취안지분자중2,6-이이청산갑분지기대이신완적흡부。전성분석득지우겁구-우겁구상호작용력교약，단색산력교강，흡부제대흡부질적유도력교강；분배갑기정상방위흡부구형1적ΔU위-7.4 kJ/mol，위최은정흡부구형；ΔH개우(-9.9~-5.8) kJ/mol，설명흡부방열차위물리흡부；ΔS개우(-0.120~-0.075) kJ/mol，표명흡부후계통자유도감소。흡부후분자간건장개우(2.618~12.966)?，가추단해흡부중적차급건위범덕화력작용。종빈솔광보도중가관찰도진동빈솔분별위1505.50 cm-1、3023.42 cm-1，홍외강도분별위207.7190×10-40 esucm2、14.2046×10-40 esucm2등다개홍외흡수봉출현，이급진동빈솔분별위1400.86 cm-1、1743.89 cm-1，홍외강도분별위3.6874×10-40 esucm2、366.6536×10-40 esucm2등다개홍외흡수봉소실。
This paper adopts primary principle based on density functional theory to study isooctane adsorption by 2,6-diisocyanate toluene ester group of soft polyurethane molecule. Through electrical property analysis, it judges that dipole moment-dipole moment interaction force is weak, with strong dispersion force and induction force from adsorbent to adsorbate. Adsorption configuration’sΔU values right above methy site of Benzene is-7.4 kJ/mol, which is the most stable adsorption configuration.ΔH values are between-9.9 and-5.8 kJ/mol, showing that adsorption releases heat and it is physical adsorption. ThatΔS values are-0.120 kJ/mol - -0.075 kJ/mol indicates that the system’s freedom degrees reduce after adsorption. After adsorption, bond length between molecules are 2.618 ?~12.966 ?. It can be concluded that secondary bond of adsorption is van der Waals force. From frequency spectrum it can be observed that many infrared absorption peaks appear , like these whose vibration frequency are respectively 3023.42 cm-1 and 1505.50 cm-1,with 207.7190×10-40 esucm-2 and 14.2046×10-40 esucm-2 infrared intensity, and many infrared absorption peaks disappear, like these whose vibration frequency are respectively 1743.89 cm-1, 1400.86 cm-1, with 3.6874×10-40 esucm-2 and 366.6536×10-40 esucm-2 infrared intensity.
