Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in <svg style="vertical-align:-3.06pt;width:85.025002px;" id="M1" height="24.6625" version="1.1" viewBox="0 0 85.025002 24.6625" width="85.025002" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg"><g transform="matrix(.016,-0,0,-.016,.062,10.025)"><path id="x31" d="M384 0h-275v27q67 5 81.5 18.5t14.5 68.5v385q0 38 -7.5 47.5t-40.5 10.5l-48 2v24q85 15 178 52v-521q0 -55 14.5 -68.5t82.5 -18.5v-27z" /></g><g transform="matrix(.022,-0,0,-.022,8.212,20.788)"><path id="x1D43D" d="M434 650l-5 -28q-60 -8 -75 -20.5t-25 -69.5l-71 -395q-20 -107 -57.5 -168t-106.5 -94q-40 -18 -61 -20l-10 32q77 23 113 108q21 50 41 160l68 377q10 57 -1.5 69.5t-76.5 20.5l6 28h261z" /></g><g transform="matrix(.022,-0,0,-.022,18.457,20.788)"><path id="x28" d="M300 -147l-18 -23q-106 71 -159 185.5t-53 254.5v1q0 139 53 252.5t159 186.5l18 -24q-74 -62 -115.5 -173.5t-41.5 -242.5q0 -130 41.5 -242.5t115.5 -174.5z" /></g><g transform="matrix(.022,-0,0,-.022,26.212,20.788)"><path id="x53" d="M409 504l-29 -5q-16 60 -44.5 96t-86.5 36q-54 0 -82.5 -32t-28.5 -77q0 -51 30.5 -82.5t96.5 -65.5l35.5 -18t33 -19.5t33.5 -23.5l27 -25.5t24.5 -32t13.5 -36.5t6 -45q0 -80 -62 -134.5t-160 -54.5q-47 0 -98 15q-22 7 -50 21q-8 23 -27 155l30 7q7 -27 18 -52
t30 -51.5t49 -42.5t67 -16q56 0 88 32.5t32 87.5q0 51 -31.5 82t-98.5 67q-80 44 -110 73q-55 53 -55 124q0 75 56 126.5t150 51.5q53 0 126 -23z" /></g><g transform="matrix(.022,-0,0,-.022,37.152,20.788)"><path id="x65" d="M380 106l15 -22q-42 -52 -87 -74t-76 -22q-89 0 -142 62t-53 151q0 103 66 175q67 73 146 73h1q61 0 105.5 -46.5t44.5 -105.5q0 -16 -4.5 -22.5t-18.5 -9.5q-54 -10 -262 -17q1 -95 46 -143.5t104 -48.5q61 0 115 50zM225 412q-35 0 -64.5 -32.5t-40.5 -90.5q83 0 170 3
q14 0 19 4.5t5 15.5q1 41 -23.5 70.5t-65.5 29.5z" /></g><g transform="matrix(.022,-0,0,-.022,46.566,20.788)"><path id="x2C" d="M95 130q31 0 61 -30t30 -78q0 -53 -38 -87.5t-93 -51.5l-11 29q77 31 77 85q0 26 -17.5 43t-44.5 24q-4 0 -8.5 6.5t-4.5 17.5q0 18 15 30t34 12z" /></g><g transform="matrix(.022,-0,0,-.022,56.743,20.788)"><use xlink:href="#x53" /></g><g transform="matrix(.022,-0,0,-.022,67.683,20.788)"><use xlink:href="#x65" /></g><g transform="matrix(.022,-0,0,-.022,77.212,20.788)"><path id="x29" d="M275 270q0 -296 -211 -440l-19 23q75 62 116.5 174t41.5 243t-42 243t-116 173l19 24q211 -144 211 -440z" /></g></svg>

<table>Plot of <sup>1</sup><i>J</i>(Se, Se: <b>2</b>) versus <i>Qn</i>(<sup>1</sup>Se) in <b>2</b>.</table>

Bioinorganic Chemistry and Applications

fig6

Figure 6

Figure 6: Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in <svg style="vertical-align:-3.06pt;width:85.025002px;" id="M1" height="24.6625" version="1.1" viewBox="0 0 85.025002 24.6625" width="85.025002" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg"><g transform="matrix(.016,-0,0,-.016,.062,10.025)"><path id="x31" d="M384 0h-275v27q67 5 81.5 18.5t14.5 68.5v385q0 38 -7.5 47.5t-40.5 10.5l-48 2v24q85 15 178 52v-521q0 -55 14.5 -68.5t82.5 -18.5v-27z" /></g><g transform="matrix(.022,-0,0,-.022,8.212,20.788)"><path id="x1D43D" d="M434 650l-5 -28q-60 -8 -75 -20.5t-25 -69.5l-71 -395q-20 -107 -57.5 -168t-106.5 -94q-40 -18 -61 -20l-10 32q77 23 113 108q21 50 41 160l68 377q10 57 -1.5 69.5t-76.5 20.5l6 28h261z" /></g><g transform="matrix(.022,-0,0,-.022,18.457,20.788)"><path id="x28" d="M300 -147l-18 -23q-106 71 -159 185.5t-53 254.5v1q0 139 53 252.5t159 186.5l18 -24q-74 -62 -115.5 -173.5t-41.5 -242.5q0 -130 41.5 -242.5t115.5 -174.5z" /></g><g transform="matrix(.022,-0,0,-.022,26.212,20.788)"><path id="x53" d="M409 504l-29 -5q-16 60 -44.5 96t-86.5 36q-54 0 -82.5 -32t-28.5 -77q0 -51 30.5 -82.5t96.5 -65.5l35.5 -18t33 -19.5t33.5 -23.5l27 -25.5t24.5 -32t13.5 -36.5t6 -45q0 -80 -62 -134.5t-160 -54.5q-47 0 -98 15q-22 7 -50 21q-8 23 -27 155l30 7q7 -27 18 -52
t30 -51.5t49 -42.5t67 -16q56 0 88 32.5t32 87.5q0 51 -31.5 82t-98.5 67q-80 44 -110 73q-55 53 -55 124q0 75 56 126.5t150 51.5q53 0 126 -23z" /></g><g transform="matrix(.022,-0,0,-.022,37.152,20.788)"><path id="x65" d="M380 106l15 -22q-42 -52 -87 -74t-76 -22q-89 0 -142 62t-53 151q0 103 66 175q67 73 146 73h1q61 0 105.5 -46.5t44.5 -105.5q0 -16 -4.5 -22.5t-18.5 -9.5q-54 -10 -262 -17q1 -95 46 -143.5t104 -48.5q61 0 115 50zM225 412q-35 0 -64.5 -32.5t-40.5 -90.5q83 0 170 3
q14 0 19 4.5t5 15.5q1 41 -23.5 70.5t-65.5 29.5z" /></g><g transform="matrix(.022,-0,0,-.022,46.566,20.788)"><path id="x2C" d="M95 130q31 0 61 -30t30 -78q0 -53 -38 -87.5t-93 -51.5l-11 29q77 31 77 85q0 26 -17.5 43t-44.5 24q-4 0 -8.5 6.5t-4.5 17.5q0 18 15 30t34 12z" /></g><g transform="matrix(.022,-0,0,-.022,56.743,20.788)"><use xlink:href="#x53" /></g><g transform="matrix(.022,-0,0,-.022,67.683,20.788)"><use xlink:href="#x65" /></g><g transform="matrix(.022,-0,0,-.022,77.212,20.788)"><path id="x29" d="M275 270q0 -296 -211 -440l-19 23q75 62 116.5 174t41.5 243t-42 243t-116 173l19 24q211 -144 211 -440z" /></g></svg> 

Figure 6 | Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in  