{"id":48751,"date":"2026-08-06T09:01:16","date_gmt":"2026-08-06T00:01:16","guid":{"rendered":"https:\/\/blog.agentsoft.co.kr\/index.php\/2026\/08\/06\/48751\/"},"modified":"2026-08-06T09:01:16","modified_gmt":"2026-08-06T00:01:16","slug":"%ed%99%94%ec%8b%a4%ea%b8%b0_quantum-chemistry-calculation-sn2-reaction_%eb%b3%b4%ea%b3%a0%ec%84%9c","status":"publish","type":"post","link":"https:\/\/blog.agentsoft.co.kr\/index.php\/2026\/08\/06\/48751\/","title":{"rendered":"\ud654\uc2e4\uae30_Quantum Chemistry Calculation SN2 Reaction_\ubcf4\uace0\uc11c"},"content":{"rendered":"

<\/p>\n

\ubaa9\ucc28<\/strong><\/p>\n

1. ABSTRACT
\n2. Introduction
\n3. Method
\n4. Results and Discussion
\n5. Conclusion
\n6. Reference<\/p>\n

\ubcf8\ubb38\ub0b4\uc6a9<\/strong><\/p>\n

1. ABSTRACT
\n \uacc4\uc0b0 \ud654\ud559\uc740 \uae30\ubcf8\uc801\uc778 \ubb3c\ub9ac\ud654\ud559\uc758 \uc6d0\ub9ac\ub97c \ubc14\ud0d5\uc73c\ub85c \ud654\ud559\ubb3c\uc758 \uad6c\uc870\uc640 \ud654\ud559 \ubc18\uc751\uc744 \uc218\uce58\uc801\uc73c\ub85c \ubaa8\ub378\ub9c1\ud558\uc5ec \uc5f0\uad6c\ud558\ub294 \ud559\ubb38\uc774\ub2e4. \ubd84\uc790\uc758 \ud654\ud559\uc801\uc778 \ud2b9\uc131\uc740 \uc288\ub8b0\ub529\uac70 \ubc29\uc815\uc2dd\uc5d0\uc11c wave function\uc744 \ucc3e\uc544\ub0b4\uace0, ideal value\ub97c \ucc3e\uc740 \ud6c4 \ubc29\uc815\uc2dd\uc744 \ud480\uba74 \ubd84\uc790\uc758 \uad6c\uc870\ub098 \ubaa8\ub4e0 chemical property\ub4e4\uc744 \uc54c \uc218 \uc788\ub2e4\uace0 \uc54c\ub824\uc838 \uc788\ub2e4. \uadf8\ub7ec\ub098 \ubb38\uc81c\ub294, \uc218\ud559\uc801\uc73c\ub85c \uadf8 \ubaa8\ub4e0 \uac83\uc744 \uacc4\uc0b0\ud558\uae30\uc5d0\ub294 \ud55c\uacc4\uac00 \uc788\ub2e4\ub294 \uac83\uc774\ub2e4. \uc989, H\uc774\uc628\uc774\ub098 He\uc774\uc628 \uac19\uc774 \uc791\uc740 \uc6d0\uc790\uc5d0 \ub300\ud574\uc11c\ub9cc \uc288\ub8b0\ub529\uac70 \ubc29\uc815\uc2dd\uc744 \ud480 \uc218 \uc788\uc73c\uba70, \uadf8 \uc774\uc0c1\uc758 \uc6d0\uc790\ub4e4\uc5d0\uc11c\ub294 \uc2e4\ud5d8\uc801\uc778 \ud55c\uacc4\uc640 \uc77c\uc2dc\uc801\uc778 \ubd84\uc790 \uad6c\uc870\uc758 \ubd88\uc548\uc815\ud568\uc73c\ub85c \uc778\ud558\uc5ec \uacc4\uc0b0\uc2dd\uc774 \ubcf5\uc7a1\ud574 \ud480 \uc218\uac00 \uc5c6\ub2e4. \uadf8\ub807\uae30\uc5d0 numerical solution\uc744 \ucc3e\uc544\ub0b4\ub294 \uac83\uc774 computational quantum chemistry\uc758 \ubaa9\ud45c\uc774\ub2e4. \uc6b0\ub9ac \uc2e4\ud5d8\uc5d0\uc11c\ub294 \u201cGaussView\u201d\ub77c\ub294 \ud504\ub85c\uadf8\ub7a8\uc744 \uc0ac\uc6a9\ud558\uc5ec, \ubd84\uc790 \uc624\ube44\ud0c8, \ubd84\uc790\uc758 \ucd1d \uc5d0\ub108\uc9c0 \ubc0f \uc30d\uadf9\uc790 \ubaa8\uba58\ud2b8\uc758 \uac12\uc744 \ud655\uc778\ud560 \uac83\uc774\ub2e4. <\/p>\n

\uc6b0\ub9ac\ub294 \uccab \ubc88\uc9f8\ub85c, 1,2-Dichloro-1,2-difluoroethane stereoisomer(RR, meso)\uc758 \uc5d0\ub108\uc9c0(hartree & kcal\/mol)\uc640 \uc30d\uadf9\uc790 \ubaa8\uba58\ud2b8\uc758 \ucc28\uc774\ub97c \ube44\uad50\ud558\uace0 \uadf8\uac83\uc758 \ubc29\ud5a5\uc744 \uadf8\ub9b4 \uac83\uc774\ub2e4. \ub610\ud55c, \ub450 \ubc88\uc9f8\ub85c\ub294, ethylene\uacfc formaldehyde\uc758 dipole moment, HOMO(highest occupied molecular orbital) \uadf8\ub9ac\uace0 LUMO(lowest occupied molecular orbital)\ub97c \ube44\uad50\ud560 \uac83\uc774\ub2e4. \ub9c8\uc9c0\ub9c9\uc73c\ub85c, F\u207b\uc640 CH3Cl(chloromethane)\uc758 SN2 \ubc18\uc751\uc758 transition state\ub97c optimized structure\ub85c \ub098\ud0c0\ub0b4\uace0, reaction path\uc640 \ud568\uaed8 atomic motion\uc744 \ubb18\uc0ac\ud558\uace0, IRC(intrinsic reaction coordinate)\ub97c \ud1b5\ud574 reaction path\uc640 \uc5d0\ub108\uc9c0\uac12\uc744 \ubd84\uc11d\ud560 \uac83\uc774\ub2e4.<\/p>\n

2. Introduction
\n \uacc4\uc0b0\ud654\ud559(Computational chemistry)\uc774\ub780, \ud654\ud559 \ubc18\uc751\uacfc \uad6c\uc870, \uc5ed\ud559\uc5d0 \uad00\ud55c \uc5f0\uad6c\ub85c \ubd84\uc790 \uad6c\uc870 \ubc0f \uc5ec\ub7ec \ud2b9\uc131\uc744 \ubc1d\ud600\ub0bc \uc218 \uc788\ub2e4.<\/p>\n

\ucd9c\ucc98 : \ud574\ud53c\ucea0\ud37c\uc2a4<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

\ubaa9\ucc28 1. ABSTRACT 2. Introduction 3. Method 4. Results and Discussion 5. Conclusion 6. Reference \ubcf8\ubb38\ub0b4\uc6a9 1. ABSTRACT \uacc4\uc0b0 \ud654\ud559\uc740 \uae30\ubcf8\uc801\uc778 \ubb3c\ub9ac\ud654\ud559\uc758 \uc6d0\ub9ac\ub97c \ubc14\ud0d5\uc73c\ub85c \ud654\ud559\ubb3c\uc758 \uad6c\uc870\uc640 \ud654\ud559 \ubc18\uc751\uc744 \uc218\uce58\uc801\uc73c\ub85c \ubaa8\ub378\ub9c1\ud558\uc5ec \uc5f0\uad6c\ud558\ub294 \ud559\ubb38\uc774\ub2e4. \ubd84\uc790\uc758 \ud654\ud559\uc801\uc778 \ud2b9\uc131\uc740 \uc288\ub8b0\ub529\uac70 \ubc29\uc815\uc2dd\uc5d0\uc11c wave function\uc744 \ucc3e\uc544\ub0b4\uace0, ideal value\ub97c \ucc3e\uc740 \ud6c4 \ubc29\uc815\uc2dd\uc744 \ud480\uba74 \ubd84\uc790\uc758 \uad6c\uc870\ub098 \ubaa8\ub4e0 chemical property\ub4e4\uc744 \uc54c \uc218 \uc788\ub2e4\uace0 \uc54c\ub824\uc838 […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[59196,29714,59197,59186,25987],"class_list":["post-48751","post","type-post","status-publish","format-standard","hentry","category-uncategorized","tag-59196","tag-29714","tag-59197","tag-59186","tag-25987"],"_links":{"self":[{"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/posts\/48751","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/comments?post=48751"}],"version-history":[{"count":0,"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/posts\/48751\/revisions"}],"wp:attachment":[{"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/media?parent=48751"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/categories?post=48751"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blog.agentsoft.co.kr\/index.php\/wp-json\/wp\/v2\/tags?post=48751"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}