Why the second lone pair of LP2(O) oxygen atom always show higher perturbation energy than first lone pair of LP1(O) oxygen atom in NBO analysis. Dear experts please clarify this.........
Hello Arumugam,
Could you give more information? Which is the interaction of LP ? Which atoms are there near, or bonds?
Dear sir,
I attached my NBO table for your kind perusal. whatever its atmosphere only the second lone pair shows higher perturbation energy than first one, my compound consist of five oxygen atoms even all shows the same....
Hello,
In the results there are a description of every interaction type with the correspond to orbital character. There you can find the different contributions. In the example, you can see that oxygen I have two pairs but with difference nature, and in NBO result, de second one gives bigger perturbative "interactions" and stay with 99% in orbitals P and the first one have 40% s and ~60%p.
It happens the same in your case?
Dear sir,
Absolutely my compound S and p% also shows the same. And thanks for your answer sir.......
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