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| author | Snehalatha Kaliappan | 2022-05-31 12:26:40 +0530 |
|---|---|---|
| committer | Snehalatha Kaliappan | 2022-05-31 12:26:40 +0530 |
| commit | 56ce3f631bfcfd21803fe8cc2c0c6af6295f360a (patch) | |
| tree | 4277c5325fe8be03ca3d98fdbfb9c8becc1b3c6d | |
| parent | d70d9108eb6650c1e5a810c85039bf00639d839f (diff) | |
| download | soul_jsmol-56ce3f631bfcfd21803fe8cc2c0c6af6295f360a.tar.gz soul_jsmol-56ce3f631bfcfd21803fe8cc2c0c6af6295f360a.tar.bz2 soul_jsmol-56ce3f631bfcfd21803fe8cc2c0c6af6295f360a.zip | |
Diels-alder reaction 1st version
| -rw-r--r-- | Diels-Alder-Reaction.html | 175 | ||||
| -rw-r--r-- | resources/1-3butadiene.mol | 24 | ||||
| -rw-r--r-- | resources/DAproduct1.mol | 51 | ||||
| -rw-r--r-- | resources/DAproduct2.mol | 42 |
4 files changed, 292 insertions, 0 deletions
diff --git a/Diels-Alder-Reaction.html b/Diels-Alder-Reaction.html new file mode 100644 index 0000000..a9414db --- /dev/null +++ b/Diels-Alder-Reaction.html @@ -0,0 +1,175 @@ +<!DOCTYPE html> +<html lang="en"> + <head> + <meta http-equiv="content-type" content="text/html; charset=UTF-8"> + <meta charset="utf-8"> + <meta http-equiv="X-UA-Compatible" content="IE=edge,chrome=1"> + <meta content="width=device-width, initial-scale=1.0, maximum-scale=1.0, user-scalable=0, shrink-to-fit=no" name="viewport"> + <link rel="stylesheet" href="files/bootstrap.css"> + <link rel="stylesheet" href="files/light-bootstrap-dashboard.css"> + <link rel="stylesheet" href="files/styleTemplate.css"> + <link rel="stylesheet" href="files/resources.css"> + <title>Diels Alder Reaction - General Description-</title> + <script src="jmol-14.32.35/jsmol/JSmol.min.js"></script> + <script src="jmol-14.32.35/jsmol/js/Jmol2.js"></script> + <script>jmolInitialize("jmol-14.32.35/jsmol");</script> + <style> + #structures { + border-right: 2px solid #01579b; + height: 100vh; + overflow: scroll; + scroll-behavior: smooth; + } + #structure_content { + /* border: 1px solid green; */ + height: 100vh; + overflow: scroll; + scroll-behavior: smooth; + } + html { + scroll-behavior: smooth!important; + } + .desc{ + border-bottom: 2px solid rgba(0,0,0,0.5); + padding-bottom: 16px; + margin-bottom: 16px; + } + </style> + </head> + <body> + <div class="wrapper res-wrapper"> + <div class="main-panel"> + <div class="content"> + <div class="container-fluid"> + <div class="row"> + <div class="col-12"> + <div class="res-card"> + <div class="res-card-header"> + <div> + <h3 class="res-topic-card"><span>Diels Alder Reaction - General Description</span></h3> + <h3>Jmol</h3> + </div> + </div> + <div class="row"> + <div class="col-5 py-2" id="structures"> + <div> + <p><b>Note</b> : 3D models are created using Jmol Application version 14.31.32. To use the models interactively, place the mouse over the model, hold the left mouse button, move the mouse to rotate the model and view the model from all angles. Right-click to open the context-menu and explore the features to measure the bond-length, bond-angle, dihedral angle, change style, color of atoms bonds and many more features listed</p> + </div> + <div class="p-2 desc" id="s1"> + <p><a href="#d1">Structure 1 (1-3butadiene.mol)</a></p> + <div> + <script>let a_myJmol = jmolApplet(400,"load resources/1-3butadiene.mol","0");</script> + </div> + <div> + <script> + Jmol.jmolRadioGroup(a_myJmol, [ + + ["spacefill 23%", "23%", "checked"], + ["background black", "black background"], + ["select CARBONS; label ON; color label red", "label ON"], + ["label off", "label OFF"], + ["select connected (C1) and not (C2);rotate BRANCH {C1} {C2} 180 30", "s-cis"] + + ]); + </script> + <span> </span> + <script type="text/javascript">Jmol.jmolCheckbox(a_myJmol, "spin on", "spin off", "spin");</script> + <span> </span> + <script>Jmol.jmolButton(a_myJmol, "spacefill 23%; select connected (C1) and not (C2);rotate BRANCH {C1} {C2} 180 30;", "Reset to original orientation");</script> + </div> + <div> + </div> + </div> + <div class="p-2 desc" id="s2"> + <p><a href="#d2">Structure 2 (DAproduct1.mol)</a></p> + <div> + <script>let b_myJmol = jmolApplet(400,"load resources/DAproduct1.mol","1");</script> + </div> + <div> + <script> + Jmol.jmolRadioGroup(b_myJmol, [ + ["spacefill off", "off"], + ["spacefill 23%", "23%", "checked"], + ["background black", "black background", "checked"], + ["connect @2 @4 single;connect @7 @5 single; connect @2 @4 partial 2.2 radius 0.1; connect @7 @5 partial 2.2 radius 0.1; connect @3 @1 partial 2.2 radius 0.1;minimize; delay 2; connect @1 @2 single; connect @3 @7 single; connect @1 @3 double; connect @7 @5 single;connect @2 @4 single; connect @4 @5 single;", "Product"] + + ]); + </script> + <span> </span> + <script type="text/javascript">Jmol.jmolCheckbox(b_myJmol, "spin on", "spin off", "spin");</script> + <span> </span> + <script>Jmol.jmolButton(b_myJmol, "connect @2 @4 delete;connect @7 @5 delete; connect @2 @4 partial 2.2 radius 0.1; connect @7 @5 partial 2.2 radius 0.1; connect @3 @1 partial 2.2 radius 0.1;minimize; delay 2; connect @1 @2 double; connect @3 @7 double; connect @1 @3 single; connect @7 @5 delete;connect @2 @4 delete; connect @4 @5 double", "Reset to original orientation");</script> + </div> + </div> + <div class="p-2 desc" id="s3"> + <p><a href="#d3">Structure 3 (DAproduct2.mol)</a></p> + <div> + <script>let c_myJmol = jmolApplet(400,"load resources/DAproduct2.mol","2");</script> + </div> + <div> + <script> + Jmol.jmolRadioGroup(c_myJmol, [ + ["spacefill off", "off"], + ["spacefill 23%", "23%", "checked"], + ["background black", "black background", "checked"], + ["connect @2 @7 single; connect @4 @5 single; connect @4 @5 partial 2.2 radius 0.1; connect @2 @7 partial 2.2 radius 0.1; connect @1 @3 partial 2.2 radius 0.1;minimize; delay 2;connect @1 @3 double; connect @ 1 @2 single; connect @3 @4 single; connect @4 @5 single; connect @7 @5 single; connect @2 @7 single;", "Product" ] + + ]); + </script> + <span> </span> + <script type="text/javascript">Jmol.jmolCheckbox(c_myJmol, "spin on", "spin off", "spin");</script> + <span> </span> + <script>Jmol.jmolButton(c_myJmol, " connect @2 @7 delete; connect @4 @5 delete; connect @4 @5 partial 2.2 radius 0.1; connect @2 @7 partial 2.2 radius 0.1; connect @1 @3 partial 2.2 radius 0.1;minimize;delay 2; connect @1 @3 single; connect @ 1 @2 double; connect @3 @4 double; connect @4 @5 delete; connect @7 @5 double; connect @2 @7 delete;", "Reset to original orientation");</script> + </div> + </div> + </div> + <div class="col-7 py-2" id="structure_content"> + <div style="margin-top:100px;" id="d1"> + <p> + <a href="#s1">Structure 1 (1-3butadiene.mol)</a> + The Diels alder reaction is one of the best examples of the [4+2] Cycloaddition reaction. In this reaction, dialkene (diene with electon donating groups) and dienophile (alkene with an electron withdrawing group) upon heating react to form a cyclic compound. Always the cis conformer of the diene participates in the reaction. 1,3-Butadiene, the simplest of the diene, exists in s-trans and s-cis conformations. The s-trans conformation is preferred due to steric reasons. Due to very low rotational barrier about the central sigma bond ( 30 kJ/mol at RT), conversion to s-cis conformation is rapid. Hence less favourable s-cis conformer is available for the cycloaddition reaction. + </p> + </div> + <div style="margin-top:100px;" id="d2"> + <p> + <a href="#s2">Structure 2 (DAproduct1.mol)</a> + Typical example for the Diels alder reaction is, 2,3-dimethyl-1,3-butadiene as diene and 2-propenaldehyde as dienophile react to form a 6-membered cyclic product. Here, two new sigma bonds are formed and a single bonds converts to a double bond. The transition state resembles a 6-membered aromatic ring. + </p> + </div> + <div style="margin-top:100px;" id="d3"> + <p> + <a href="#s3">Structure 3 (DAproduct2.mol)</a> + Another common example is the reaction between 1,3-butadiene and maleic anhydride. This reaction gives a bicyclic product. + </p> + </div> + </div> + </div> + <hr> + </div> + </div> + </div> + </div> + </div> + </div> + </div> + + <!-- COMMON CODE FOR LIBRARY ADDED --> + <div> + <!-- Core JS Files --> + <script src="files/popper.js" type="text/javascript"></script> + <!-- Plugin for Switches, full documentation here: http://www.jque.re/plugins/version3/bootstrap.switch/ --> + <script src="files/bootstrap-switch.js"></script> + <!-- Chartist Plugin --> + <script src="files/chartist.js"></script> + <!-- Notifications Plugin --> + <script src="files/bootstrap-notify.js"></script> + <!-- Control Center for Light Bootstrap Dashboard: scripts for the example pages etc --> + <script src="files/light-bootstrap-dashboard.js" type="text/javascript"></script> + <!-- Light Bootstrap Dashboard DEMO methods, don't include it in your project! --> + <script src="files/demo.js"></script> + <script src="files/datatables.js"></script> + <script src="files/ajaxPoperty.js"></script> + <script src="files/bootstrap.js"></script> + </div> + </body> +</html> diff --git a/resources/1-3butadiene.mol b/resources/1-3butadiene.mol new file mode 100644 index 0000000..682eaae --- /dev/null +++ b/resources/1-3butadiene.mol @@ -0,0 +1,24 @@ +string +__Jmol-14_05112218313D 1 1.00000 0.00000 0 +Jmol version 14.31.32 2021-02-06 23:16 EXTRACT: ({0:2 6 14:19}) + 10 9 0 0 0 0 999 V2000 + -0.1165 0.0426 0.0350 C 0 0 0 0 0 0 + 0.2152 1.4322 0.2376 C 0 0 0 0 0 0 + -1.3507 -0.4428 0.2186 C 0 0 0 0 0 0 + 1.4494 1.9176 0.0540 C 0 0 0 0 0 0 + -0.5771 2.1064 0.5527 H 0 0 0 0 0 0 + 2.2735 1.2872 -0.2596 H 0 0 0 0 0 0 + 1.6593 2.9680 0.2164 H 0 0 0 0 0 0 + 0.6758 -0.6316 -0.2801 H 0 0 0 0 0 0 + -2.1748 0.1877 0.5322 H 0 0 0 0 0 0 + -1.5606 -1.4931 0.0562 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 3 1 2 0 0 0 + 4 2 2 0 0 0 + 5 2 1 0 0 0 + 6 4 1 0 0 0 + 7 4 1 0 0 0 + 8 1 1 0 0 0 + 9 3 1 0 0 0 + 10 3 1 0 0 0 +M END diff --git a/resources/DAproduct1.mol b/resources/DAproduct1.mol new file mode 100644 index 0000000..6f2db57 --- /dev/null +++ b/resources/DAproduct1.mol @@ -0,0 +1,51 @@ +file:/home/snehalatha/Documents/Files-March14-2022/Jmol-mol-files/Diels-Alder... +__Jmol-14_05192211033D 1 1.00000 0.00000 0 +Jmol version 14.31.32 2021-02-06 23:16 EXTRACT: ({0:23}) + 24 22 0 0 0 0 999 V2000 + -0.0116 0.4231 0.1724 C 0 0 0 0 0 0 + 1.0505 -0.2560 0.6281 C 0 0 0 0 0 0 + -0.0975 1.8808 0.2217 C 0 0 0 0 0 0 + 3.5944 0.5177 -1.3038 C 0 0 0 0 0 0 + 3.5486 1.8500 -1.1867 C 0 0 0 0 0 0 + 3.2567 2.6793 -2.3751 C 0 0 0 0 0 0 + 0.2935 2.6583 -0.7964 C 0 0 0 0 0 0 + 3.1369 3.8950 -2.2949 O 0 0 0 0 0 0 + 3.4126 0.0050 -2.2444 H 0 0 0 0 0 0 + 3.7964 -0.1040 -0.4374 H 0 0 0 0 0 0 + 3.6898 2.3683 -0.2416 H 0 0 0 0 0 0 + -0.7326 2.4736 1.4453 C 0 0 0 0 0 0 + 0.6873 2.2400 -1.7146 H 0 0 0 0 0 0 + 0.2208 3.7423 -0.7481 H 0 0 0 0 0 0 + -1.2089 -0.2786 -0.4042 C 0 0 0 0 0 0 + 1.9026 0.2485 1.0721 H 0 0 0 0 0 0 + 1.0902 -1.3408 0.5829 H 0 0 0 0 0 0 + -1.3170 3.3658 1.1898 H 0 0 0 0 0 0 + 0.0294 2.7580 2.1793 H 0 0 0 0 0 0 + -1.4213 1.7745 1.9226 H 0 0 0 0 0 0 + -1.5221 0.1772 -1.3510 H 0 0 0 0 0 0 + -2.0513 -0.2271 0.2955 H 0 0 0 0 0 0 + -1.0089 -1.3322 -0.6047 H 0 0 0 0 0 0 + 3.1383 2.1437 -3.3289 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 3 1 1 0 0 0 + 5 4 2 0 0 0 + 6 5 1 0 0 0 + 7 3 2 0 0 0 + 8 6 2 0 0 0 + 9 4 1 0 0 0 + 10 4 1 0 0 0 + 11 5 1 0 0 0 + 12 3 1 0 0 0 + 13 7 1 0 0 0 + 14 7 1 0 0 0 + 15 1 1 0 0 0 + 16 2 1 0 0 0 + 17 2 1 0 0 0 + 18 12 1 0 0 0 + 19 12 1 0 0 0 + 20 12 1 0 0 0 + 21 15 1 0 0 0 + 22 15 1 0 0 0 + 23 15 1 0 0 0 + 24 6 1 0 0 0 +M END diff --git a/resources/DAproduct2.mol b/resources/DAproduct2.mol new file mode 100644 index 0000000..952beb5 --- /dev/null +++ b/resources/DAproduct2.mol @@ -0,0 +1,42 @@ +file:/home/snehalatha/Documents/Files-March14-2022/Jmol-mol-files/Diels-Alder... +__Jmol-14_05262216343D 1 1.00000 0.00000 0 +Jmol version 14.31.32 2021-02-06 23:16 EXTRACT: ({0:18}) + 19 18 0 0 0 0 999 V2000 + -0.3283 -0.0923 0.5524 C 0 0 0 0 0 0 + 0.4677 0.8968 0.9881 C 0 0 0 0 0 0 + -0.2546 -1.5006 0.8860 C 0 0 0 0 0 0 + 0.6973 -2.1262 1.5962 C 0 0 0 0 0 0 + 2.7988 -1.6593 -0.9015 C 0 0 0 0 0 0 + 3.7542 -2.0077 0.1505 C 0 0 0 0 0 0 + 2.7644 -0.3356 -0.9785 C 0 0 0 0 0 0 + 3.6573 0.1842 0.0567 C 0 0 0 0 0 0 + 4.2637 -0.8607 0.6551 O 0 0 0 0 0 0 + 3.7887 1.3652 0.3472 O 0 0 0 0 0 0 + 4.0123 -3.1404 0.5152 O 0 0 0 0 0 0 + -1.1319 0.1719 -0.1248 H 0 0 0 0 0 0 + 1.2867 0.7348 1.6774 H 0 0 0 0 0 0 + 0.3111 1.9149 0.6529 H 0 0 0 0 0 0 + -1.0659 -2.1027 0.4937 H 0 0 0 0 0 0 + 1.5373 -1.6076 2.0385 H 0 0 0 0 0 0 + 0.6453 -3.1963 1.7576 H 0 0 0 0 0 0 + 2.2074 -2.3910 -1.4394 H 0 0 0 0 0 0 + 2.1342 0.2932 -1.5984 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 4 3 2 0 0 0 + 6 5 1 0 0 0 + 7 5 2 0 0 0 + 8 7 1 0 0 0 + 9 8 1 0 0 0 + 10 8 2 0 0 0 + 6 9 1 0 0 0 + 11 6 2 0 0 0 + 1 3 1 0 0 0 + 12 1 1 0 0 0 + 13 2 1 0 0 0 + 14 2 1 0 0 0 + 15 3 1 0 0 0 + 16 4 1 0 0 0 + 17 4 1 0 0 0 + 18 5 1 0 0 0 + 19 7 1 0 0 0 +M END |